(2r)-n-[(2s,3r)-4-[[(4s)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-[3-(1,3-thiazol-2-yl)phenyl]butan-2-yl]-2-methoxypropanamide (CED0303172)

Record Information
Version1.0
Creation Date2026-08-31 19:27:02 UTC
Update Date2026-08-31 19:27:02 UTC
SynCED IDCED0303172
Secondary Accession Numbers
  • CHEM348781
Identification
Common Name(2r)-n-[(2s,3r)-4-[[(4s)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-[3-(1,3-thiazol-2-yl)phenyl]butan-2-yl]-2-methoxypropanamide
ClassSmall Molecule
Description
(2r)-n-[(2s,3r)-4-[[(4s)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-[3-(1,3-thiazol-2-yl)phenyl]butan-2-yl]-2-methoxypropanamide is a chemical compound with the formula C33H44N4O4S. With an average molecular weight of 592.80 g/mol, (2r)-n-[(2s,3r)-4-[[(4s)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-[3-(1,3-thiazol-2-yl)phenyl]butan-2-yl]-2-methoxypropanamide is a heavy molecule. This substance is found in or released from nine recorded sources across several sectors. Within the building and construction industry, it is associated with ceilings, floors, roofs, stairs, and ramps. In the electrical and electronic equipment sector, it is linked to adjustable resistors, cores yokes or armatures, relays, and superconductive or hyperconductive conductors cables or transmission lines. Additionally, the compound is found in the food, food processing and cookware sector, specifically in the preparation of malt.
Contaminant TypeNot Available
Chemical Structure
SynonymsNot Available
Chemical FormulaC33H44N4O4S
Average Molecular MassNot Available
Monoisotopic Mass592.308 g/mol
CAS Registry NumberNot Available
IUPAC NameNot Available
Traditional NameNot Available
SMILESCC(C(=O)NC(CC1=CC(=CC=C1)C2=NC=CS2)C(CNC3CC4(CCC4)OC5=C3C=C(C=N5)CC(C)(C)C)O)OC
InChI IdentifierInChI=1S/C33H44N4O4S/c1-21(40-5)29(39)37-26(16-22-8-6-9-24(14-22)31-34-12-13-42-31)28(38)20-35-27-18-33(10-7-11-33)41-30-25(27)15-23(19-36-30)17-32(2,3)4/h6,8-9,12-15,19,21,26-28,35,38H,7,10-11,16-18,20H2,1-5H3,(H,37,39)/t21-,26+,27+,28-/m1/s1
InChI KeyIUSARDYWEPUTPN-OZBXUNDUSA-N
Chemical Taxonomy
ClassificationNot classified
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted PropertiesNot Available
Spectra
SpectraNot Available
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
710.0 Log mg/kg [400:1300]RatLD50oralpredictedNot AvailableNot Available
Toxicity / Toxin ClassNot Available
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
CEDs000010Insecticides?Insecticides are synthetic chemicals designed to control or eliminate insect pests that threaten crops and other agricultural products.Agriculture & land managementNot Available
CEDs000495Ceilings?Ceilings in built environments can be a source of synthetic chemical contamination due to the materials used in their construction and finishes.Building & ConstructionNot Available
CEDs000497Floors?Floors in built environments can be a significant source of synthetic chemical contamination due to the materials and finishes used in their construction.Building & ConstructionNot Available
CEDs000499Roofs?Roofs can be a significant source of synthetic chemical contamination due to the materials used in their construction and maintenance.Building & ConstructionNot Available
CEDs000500Stairs And Ramps?Stairs and ramps in construction are often treated with various synthetic chemicals to enhance durability, slip resistance, and weather resistance.Building & ConstructionNot Available
CEDs000504Adjustable Resistors?Adjustable resistors, commonly used in various electronic devices, can contribute to synthetic chemical contamination through the materials and substances used in their manufacturing and disposal.Electrical & Electronic EquipmentNot Available
CEDs000510Communication Cables Or Conductors?Communication cables or conductors are essential components in the transmission of data and signals in various applications, including telecommunications and networking.Electrical & Electronic EquipmentNot Available
CEDs000511Conductors Or Conductive Bodies Characterised By The Conductive Materials?Conductors, or conductive bodies, are materials that allow the flow of electrical current, typically made from metals such as copper, aluminum, or silver.Electrical & Electronic EquipmentNot Available
CEDs000513Cores Yokes Or Armatures?Cores, yokes, or armatures are components commonly found in electrical devices, used to facilitate the magnetic and electrical functions within motors, transformers, and generators.Electrical & Electronic EquipmentNot Available
CEDs000514Discharge Lamps?Discharge lamps, including fluorescent and high-intensity discharge (HID) lamps, are commonly used for lighting applications due to their energy efficiency and brightness.Electrical & Electronic EquipmentNot Available
CEDs000517Electric Switches?Electric switches, integral components in numerous devices, can be a source of synthetic chemical contamination due to the materials and manufacturing processes involved in their production.Electrical & Electronic EquipmentNot Available
CEDs000519Electrodes?Electrodes, used in various electrical and electronic applications, can be a source of synthetic chemical contamination due to the materials from which they are constructed and the processes involved in their manufacturing.Electrical & Electronic EquipmentNot Available
CEDs000521Fixed Capacitors And Their Manufacture?Fixed capacitors are passive electronic components used to store and release electrical energy, playing a critical role in various circuits.Electrical & Electronic EquipmentNot Available
CEDs000524Hybrid Capacitors?Hybrid capacitors are energy storage devices that combine the properties of electrolytic and supercapacitors, utilizing a combination of electrochemical principles to achieve higher energy density and power density.Electrical & Electronic EquipmentNot Available
CEDs000531Relays?Relays are electromechanical switches used to control circuits and manage electrical loads.Electrical & Electronic EquipmentNot Available
CEDs000536Superconductive Or Hyperconductive Conductors Cables Or Transmission Lines?Superconductive or hyperconductive conductors, including cables and transmission lines, are materials that exhibit zero electrical resistance under specific conditions, typically at low temperatures.Electrical & Electronic EquipmentNot Available
CEDs000545Food Preservation?Food preservation often involves the use of synthetic chemicals, such as preservatives, flavor enhancers, and color additives, to extend shelf life and enhance the sensory qualities of food products.Food, food processing & cookwareNot Available
CEDs000547Preparation Of Malt?Malt preparation involves the germination and drying of cereal grains, primarily barley, to produce malt for brewing and food products.Food, food processing & cookwareNot Available
CEDs000592Marine Propulsion Or Steering?Marine propulsion and steering systems often rely on various synthetic chemicals, including lubricants, fuels, and hydraulic fluids.Marine, shipping & aquacultureNot Available
CEDs000596Acaricides?Acaricides are synthetic chemicals specifically designed to target and control mite populations that can damage crops and plants.Agriculture & land managementNot Available
CEDs000600Herbicides And Algicides?Herbicides and algicides are synthetic chemicals primarily used to control unwanted plants and algae in various environments.Agriculture & land managementNot Available
CEDs000602Molluscicides?Molluscicides are synthetic chemicals specifically designed to control and eliminate mollusks, such as snails and slugs, which can be detrimental to crops and agricultural productivity.Agriculture & land managementNot Available
CEDs000603Nematocides?Nematocides are synthetic chemicals specifically designed to control nematodes, which are microscopic roundworms that can cause significant damage to crops and plants.Agriculture & land managementNot Available
CEDs000606Plant Growth Regulators?Plant Growth Regulators (PGRs) are synthetic chemicals designed to influence the growth and development of plants.Agriculture & land managementNot Available
CEDs000610Aftersun Products?Aftersun products are designed to soothe and hydrate the skin after sun exposure, often containing various synthetic chemicals such as emollients, preservatives, and fragrances.Personal care & cosmeticsNot Available
CEDs000611Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.Personal care & cosmeticsNot Available
CEDs000614Essential Oils Or Perfumes?Essential oils and perfumes are complex mixtures of volatile compounds derived from natural or synthetic sources, commonly used for their aromatic properties.Personal care & cosmeticsNot Available
CEDs000627Roulette Games?Roulette games, often played on synthetic surfaces like those found in recreational facilities, can be associated with various synthetic chemical contaminants.Recreation & sports surfacesNot Available
CEDs000633Azo Dyes?Azo dyes are synthetic organic compounds characterized by the presence of one or more azo groups (-N=N-), which are widely used for coloring textiles, leather, and furnishings.Textiles, leather & furnishingsNot Available
CEDs000641Foam Dyeing?Foam dyeing is a textile dyeing technique that utilizes a foaming agent to create a dye solution in a gaseous form, allowing for the application of dyes onto fabrics.Textiles, leather & furnishingsNot Available
CEDs000642Footwear?Footwear production often involves the use of various synthetic chemicals, such as adhesives, dyes, and treatments, which can contribute to environmental contamination.Textiles, leather & furnishingsNot Available
CEDs000679Phosphatic Fertilisers?Phosphatic fertilizers are synthetic chemical products primarily composed of phosphorus, which is essential for plant growth.Agriculture & land managementNot Available
CEDs000684Cements?Cements are a composite material primarily used as a binding agent in construction applications, formed by the calcination of limestone and clay minerals at high temperatures.Building & ConstructionNot Available
CEDs000685Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.Building & ConstructionNot Available
CEDs000693Silica Glass?Silica glass, primarily composed of silicon dioxide (SiO2), is widely used in various applications, including windows, glass facades, and insulation materials.Building & ConstructionNot Available
CEDs000696Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.Industrial manufacturing & chemical processingNot Available
CEDs000717Fountain Pens?Fountain pens utilize a liquid ink that often contains synthetic chemicals, including dyes, pigments, and solvents, which can contribute to environmental contamination.Paper, pulp & fiber productsNot Available
CEDs000720Ink Reservoir Pens2?Ink reservoir pens are writing instruments that utilize a reservoir to store ink, which is often composed of synthetic dyes, solvents, and additives.Paper, pulp & fiber productsNot Available
CEDs000726Pens?Pens, commonly utilized for writing and marking, can be a source of synthetic chemical contamination primarily due to the materials used in their manufacturing.Paper, pulp & fiber productsNot Available
CEDs000727Printing Machines Or Presses?Printing machines or presses commonly utilize synthetic chemicals such as inks, solvents, and cleaning agents.Paper, pulp & fiber productsNot Available
CEDs000734Coating Compositions?Coating compositions, which include paints, sealants, and varnishes, are formulated with a variety of synthetic chemicals such as solvents, resins, pigments, and additives.Building & ConstructionNot Available
CEDs000735Explosives?Explosives are chemical compounds or mixtures designed to undergo rapid decomposition, releasing energy in the form of gas and heat.Defense & military infrastructureNot Available
CEDs000737Chemical Igniters?Chemical igniters are substances or devices designed to initiate combustion in various applications, often found in products like lighters, candles, and certain household cleaning agents.Household itemsNot Available
CEDs000739Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.Paper, pulp & fiber productsNot Available
CEDs000740Paper?Paper production involves the processing of wood fibers and the use of various chemicals, which can lead to synthetic chemical contamination.Paper, pulp & fiber productsNot Available
CEDs000741Pigment Pastes?Pigment pastes are concentrated dispersions of pigments used to impart color and properties to materials.Paper, pulp & fiber productsNot Available
CEDs000744Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.Wastewater, sanitation & biosolidsNot Available
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureMatrix metalloproteinase-12A9X4R8Canis lupus familiarisPredicted (SEA)
Prediction Confidence Score
0.234
Applicability Domain
0.234 Low confidence
Statistical Significance
0.0017
Supporting Reference Compounds
1
E-value
13.6236
Click to view 3D structureMacrophage metalloelastaseP79227Oryctolagus cuniculusPredicted (SEA)
Prediction Confidence Score
0.234
Applicability Domain
0.234 Low confidence
Statistical Significance
0.0017
Supporting Reference Compounds
1
E-value
13.6236
Gamma-secretase subunit PEN-2 structureClick to view 3D structureGamma-secretase subunit PEN-2Q9NZ42HumansPredicted (SEA)
Prediction Confidence Score
0.234
Applicability Domain
0.234 Low confidence
Statistical Significance
0.0228
Supporting Reference Compounds
1
E-value
177.652
Pepsin A structureClick to view 3D structurePepsin AP00791Sus scrofaPredicted (SEA)
Prediction Confidence Score
0.234
Applicability Domain
0.252 Low confidence
Statistical Significance
0.0336
Supporting Reference Compounds
22
E-value
261.651
Replicase polyprotein 1ab structureClick to view 3D structureReplicase polyprotein 1abP0DTD1SARS-CoV-2Predicted (SEA)
Prediction Confidence Score
0.234
Applicability Domain
0.261 Low confidence
Statistical Significance
0.1098
Supporting Reference Compounds
215
E-value
854.473
Cytochrome P450 1A2 structureClick to view 3D structureCytochrome P450 1A2P05177HumansPredicted (SEA)
Prediction Confidence Score
0.233
Applicability Domain
0.252 Low confidence
Statistical Significance
0.5512
Supporting Reference Compounds
793
E-value
4290.82
Cytochrome P450 2C19 structureClick to view 3D structureCytochrome P450 2C19P33261HumansPredicted (SEA)
Prediction Confidence Score
0.233
Applicability Domain
0.252 Low confidence
Statistical Significance
0.5804
Supporting Reference Compounds
825
E-value
4518.52
Voltage-gated inwardly rectifying potassium channel KCNH2 structureClick to view 3D structureVoltage-gated inwardly rectifying potassium channel KCNH2Q12809HumansPredicted (SEA)
Prediction Confidence Score
0.229
Applicability Domain
0.252 Low confidence
Statistical Significance
0.7698
Supporting Reference Compounds
1498
E-value
5992.99
Plasmepsin I structureClick to view 3D structurePlasmepsin IP39898Plasmodium falciparumPredicted (SEA)
Prediction Confidence Score
0.229
Applicability Domain
0.288 Low confidence
Statistical Significance
0.0067
Supporting Reference Compounds
11
E-value
52.2368
Renin structureClick to view 3D structureReninP08424Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.228
Applicability Domain
0.248 Low confidence
Statistical Significance
0.0301
Supporting Reference Compounds
11
E-value
234.404
Click to view 3D structureHuman rhinovirus A proteaseQ4U254Human rhinovirus sp.Predicted (SEA)
Prediction Confidence Score
0.226
Applicability Domain
0.238 Low confidence
Statistical Significance
0.0383
Supporting Reference Compounds
37
E-value
298.396
Protease structureClick to view 3D structureProteaseQ82134Human T-cell leukemia virus type IPredicted (SEA)
Prediction Confidence Score
0.225
Applicability Domain
0.244 Low confidence
Statistical Significance
0.0113
Supporting Reference Compounds
3
E-value
87.7361
Beta-secretase 1 structureClick to view 3D structureBeta-secretase 1P56817HumansPredicted (SEA)
Prediction Confidence Score
0.35
Applicability Domain
0.695
Statistical Significance
0.0093
Supporting Reference Compounds
163
E-value
72.6333
Cytochrome P450 3A4 structureClick to view 3D structureCytochrome P450 3A4P08684HumansPredicted (SEA)
Prediction Confidence Score
0.338
Applicability Domain
0.695
Statistical Significance
0.0686
Supporting Reference Compounds
1538
E-value
534.201
Cathepsin D structureClick to view 3D structureCathepsin DP07339HumansPredicted (SEA)
Prediction Confidence Score
0.268
Applicability Domain
0.288 Low confidence
Statistical Significance
0.0293
Supporting Reference Compounds
81
E-value
227.943
Click to view 3D structureUDP-glucuronosyltransferase 1A1Q64550Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.261
Applicability Domain
0.261 Low confidence
Statistical Significance
0.0039
Supporting Reference Compounds
1
E-value
30.7504
Renin structureClick to view 3D structureReninP00797HumansPredicted (SEA)
Prediction Confidence Score
0.251
Applicability Domain
0.256 Low confidence
Statistical Significance
0.0366
Supporting Reference Compounds
59
E-value
284.695
Plasmepsin II structureClick to view 3D structurePlasmepsin IIP46925Plasmodium falciparumPredicted (SEA)
Prediction Confidence Score
0.251
Applicability Domain
0.288 Low confidence
Statistical Significance
0.0102
Supporting Reference Compounds
27
E-value
79.1727
Click to view 3D structurePol polyproteinQ72874Human immunodeficiency virus 1Predicted (SEA)
Prediction Confidence Score
0.25
Applicability Domain
0.261 Low confidence
Statistical Significance
0.0242
Supporting Reference Compounds
54
E-value
188.551
Click to view 3D structureCholinesteraseP81908Equus caballusPredicted (SEA)
Prediction Confidence Score
0.25
Applicability Domain
0.272 Low confidence
Statistical Significance
0.0974
Supporting Reference Compounds
201
E-value
758.174
Beta-secretase 2 structureClick to view 3D structureBeta-secretase 2Q9Y5Z0HumansPredicted (SEA)
Prediction Confidence Score
0.249
Applicability Domain
0.268 Low confidence
Statistical Significance
0.0117
Supporting Reference Compounds
38
E-value
91.0836
Click to view 3D structureProteaseQ9YQ12Human immunodeficiency virus 1Predicted (SEA)
Prediction Confidence Score
0.243
Applicability Domain
0.261 Low confidence
Statistical Significance
0.014
Supporting Reference Compounds
31
E-value
109.222
Cytochrome P450 2D6 structureClick to view 3D structureCytochrome P450 2D6P10635HumansPredicted (SEA)
Prediction Confidence Score
0.24
Applicability Domain
0.252 Low confidence
Statistical Significance
0.5753
Supporting Reference Compounds
1130
E-value
4478.43
Cytochrome P450 2C9 structureClick to view 3D structureCytochrome P450 2C9P11712HumansPredicted (SEA)
Prediction Confidence Score
0.239
Applicability Domain
0.252 Low confidence
Statistical Significance
0.6355
Supporting Reference Compounds
1245
E-value
4947.08
Click to view 3D structurePlasmepsin 4Q17SB2Plasmodium falciparumPredicted (SEA)
Prediction Confidence Score
0.235
Applicability Domain
0.288 Low confidence
Statistical Significance
0.0074
Supporting Reference Compounds
15
E-value
57.7641
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available