(2s)-1-[(4r,7s,10s,13s,16s,19r)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2s)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-n-[(2s)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide (CED0173153)

Record Information
Version1.0
Creation Date2026-08-22 14:34:06 UTC
Update Date2026-08-22 14:34:06 UTC
Accession NumberCHEM216524
Identification
Common Name(2s)-1-[(4r,7s,10s,13s,16s,19r)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2s)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-n-[(2s)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
ClassSmall Molecule
Description
(2s)-1-[(4r,7s,10s,13s,16s,19r)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2s)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-n-[(2s)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide belongs to the amino acids, peptides, and analogues, a subclass of carboxylic acids and derivatives within the organic compounds. With an average molecular weight of 1,007 g/mol, (2s)-1-[(4r,7s,10s,13s,16s,19r)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2s)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-n-[(2s)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide is a heavy molecule. The compound is identified by the chemical formula C43H66N12O12S2. This substance has been found in or released from eight recorded sources. These sources include electrical and electronic equipment, specifically antennas, television systems, and video games. It is also associated with building and construction materials, such as ceilings, stairs, and ramps. Additionally, it is found in household cleaning and consumer products, including tobacco product cases and non electric simulated smoking devices. Finally, the compound is linked to food, cookware, and food processing, specifically the preparation of vinegar.
Contaminant TypeNot Available
Chemical Structure
SynonymsNot Available
Chemical FormulaC43H66N12O12S2
Average Molecular Mass1007.200 g/mol
Monoisotopic Mass1006.436 g/mol
CAS Registry Number50-56-6
IUPAC NameNot Available
Traditional NameNot Available
SMILESNot Available
InChI IdentifierInChI=1S/C43H66N12O12S2/c1-5-22(4)35-42(66)49-26(12-13-32(45)57)38(62)51-29(17-33(46)58)39(63)53-30(20-69-68-19-25(44)36(60)50-28(40(64)54-35)16-23-8-10-24(56)11-9-23)43(67)55-14-6-7-31(55)41(65)52-27(15-21(2)3)37(61)48-18-34(47)59/h8-11,21-22,25-31,35,56H,5-7,12-20,44H2,1-4H3,(H2,45,57)(H2,46,58)(H2,47,59)(H,48,61)(H,49,66)(H,50,60)(H,51,62)(H,52,65)(H,53,63)(H,54,64)/t22-,25-,26-,27-,28-,29-,30-,31-,35-/m0/s1
InChI KeyXNOPRXBHLZRZKH-DSZYJQQASA-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
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS SpectrumNot AvailableNot AvailableView Spectrum
MSMS SpectrumNot AvailableNot AvailableView Spectrum
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity ValuesNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
495CeilingsBuilding & ConstructionNot Available
500Stairs And RampsBuilding & ConstructionNot Available
506AntennasElectrical & Electronic EquipmentNot Available
537Television SystemsElectrical & Electronic EquipmentNot Available
539Video GamesElectrical & Electronic EquipmentNot Available
548Preparation Of VinegarFood, food processing & cookwareNot Available
559Non Electric Simulated Smoking DevicesHousehold cleaning & consumer productsNot Available
567Tobacco Product CasesHousehold cleaning & consumer productsNot Available
592Marine Propulsion Or SteeringMarine, shipping & aquacultureNot Available
597ChemosterilantsAgriculture & land managementNot Available
607Rodenticides(1)Agriculture & land managementNot Available
608RodenticidesAgriculture & land managementNot Available
630ToysRecreation & sports surfacesNot Available
634BucklesTextiles, leather & furnishingsNot Available
640Embroidering And TuftingTextiles, leather & furnishingsNot Available
643HeadwearTextiles, leather & furnishingsNot Available
647Multicolour DyeingTextiles, leather & furnishingsNot Available
651Purses Money Bags WalletsTextiles, leather & furnishingsNot Available
655Slide FastenersTextiles, leather & furnishingsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Oxytocin receptor structureClick to view 3D structureOxytocin receptorP30559HumansPredicted (SEA)68.2738
Vasopressin V1a receptor structureClick to view 3D structureVasopressin V1a receptorP37288HumansPredicted (SEA)82.9094
Vasopressin V2 receptor structureClick to view 3D structureVasopressin V2 receptorP30518HumansPredicted (SEA)71.4656
Click to view 3D structureVasopressin V1b receptorP47901HumansPredicted (SEA)72.0105
Click to view 3D structureOxytocin receptorP70536Rattus norvegicusPredicted (SEA)72.789
Click to view 3D structureOxytocin-like receptorQ5D7U5Gallus gallusPredicted (SEA)32.3074
Click to view 3D structureVasopressin V2 receptorQ00788Rattus norvegicusPredicted (SEA)110.312
Click to view 3D structureVasopressin V1a receptorP30560Rattus norvegicusPredicted (SEA)115.528
Inducible T-cell costimulator structureClick to view 3D structureInducible T-cell costimulatorQ9Y6W8HumansPredicted (SEA)57.1413
Click to view 3D structureVasopressin V1b receptorP48974Rattus norvegicusPredicted (SEA)97.0001
Neurotensin receptor type 1 structureClick to view 3D structureNeurotensin receptor type 1P30989HumansPredicted (SEA)191.509
Click to view 3D structureNeurotensin receptor type 1O88319Mus musculusPredicted (SEA)150.093
Click to view 3D structureNeurotensin receptor type 2O95665HumansPredicted (SEA)168.621
Click to view 3D structureOxytocin receptorP97926Mus musculusPredicted (SEA)26.7023
Click to view 3D structureVasopressin V2 receptorP32307Sus scrofaPredicted (SEA)94.6646
Prothrombin structureClick to view 3D structureProthrombinP00734HumansPredicted (SEA)1231.65
Plasminogen structureClick to view 3D structurePlasminogenP00747HumansPredicted (SEA)837.813
Plasma kallikrein structureClick to view 3D structurePlasma kallikreinP03952HumansPredicted (SEA)704.458
T-cell surface antigen CD2 structureClick to view 3D structureT-cell surface antigen CD2P06729HumansPredicted (SEA)49.9792
Click to view 3D structureNeurotensin receptor type 1P20789Rattus norvegicusPredicted (SEA)163.328
Adapter molecule crk structureClick to view 3D structureAdapter molecule crkP46108HumansPredicted (SEA)162.238
Click to view 3D structureAlpha-amylaseP56634Tenebrio molitorPredicted (SEA)82.9873
Click to view 3D structureNeuromedin-U receptor 2Q8BZ39Mus musculusPredicted (SEA)219.535
Cathepsin G structureClick to view 3D structureCathepsin GP08311HumansPredicted (SEA)297.929
Kallikrein-7 structureClick to view 3D structureKallikrein-7P49862HumansPredicted (SEA)91.7842
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available