(2s)-6-amino-2-[[(5r,6r)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]amino]hexanoic acid (CED0283634)

Record Information
Version1.0
Creation Date2026-08-30 14:25:08 UTC
Update Date2026-08-30 14:25:08 UTC
Accession NumberCHEM329042
Identification
Common Name(2s)-6-amino-2-[[(5r,6r)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]amino]hexanoic acid
ClassSmall Molecule
Description
(2s)-6-amino-2-[[(5r,6r)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]amino]hexanoic acid is a chemical compound with the formula C22H30N4O5S and an average molecular weight of 462.60 g/mol. This substance has been found in or released from two recorded sources: food, food processing & cookware (Preparation Of Malt) and electrical & electronic equipment (antennas).
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC22H30N4O5S
Average Molecular MassNot Available
Monoisotopic Mass462.194 g/mol
CAS Registry Number53608-77-8
IUPAC NameNot Available
Traditional NameNot Available
SMILESCC1(C(N2C(S1)C(C2=O)NC(=O)CC3=CC=CC=C3)C(=O)NC(CCCCN)C(=O)O)C
InChI IdentifierInChI=1S/C22H30N4O5S/c1-22(2)17(18(28)24-14(21(30)31)10-6-7-11-23)26-19(29)16(20(26)32-22)25-15(27)12-13-8-4-3-5-9-13/h3-5,8-9,14,16-17,20H,6-7,10-12,23H2,1-2H3,(H,24,28)(H,25,27)(H,30,31)/t14-,16+,17?,20+/m0/s1
InChI KeyINLLJVOEAABJFM-OSNVTACLSA-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
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
3733.0Log mg/kg[2100:6600]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
506AntennasElectrical & Electronic EquipmentNot Available
547Preparation Of MaltFood, food processing & cookwareNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureStreptokinase AP10520Streptococcus pyogenes serotype M1Predicted (SEA)52.3925
Click to view 3D structureC5a anaphylatoxin chemotactic receptor 1P30993Mus musculusPredicted (SEA)100.27
Click to view 3D structureLys-gingipainB2RLK2Porphyromonas gingivalis (strain ATCC 33277 / DSM 20709 / JCM 12257)Predicted (SEA)3.97031
Click to view 3D structureMajor capsid protein L1P03101Human papillomavirus 16Predicted (SEA)104.941
Prothrombin structureClick to view 3D structureProthrombinP00734HumansPredicted (SEA)310.618
Click to view 3D structureDelta-type opioid receptorP33533Rattus norvegicusPredicted (SEA)299.408
Click to view 3D structureMu-type opioid receptorP33535Rattus norvegicusPredicted (SEA)348.998
Click to view 3D structureMu-type opioid receptorP97266Cavia porcellusPredicted (SEA)316.301
Click to view 3D structureKappa-type opioid receptorP41144Cavia porcellusPredicted (SEA)303.846
Procathepsin L structureClick to view 3D structureProcathepsin LP07711HumansPredicted (SEA)228.098
N-terminal Xaa-Pro-Lys N-methyltransferase 2 structureClick to view 3D structureN-terminal Xaa-Pro-Lys N-methyltransferase 2Q5VVY1HumansPredicted (SEA)82.4423
Click to view 3D structureDelta-type opioid receptorP32300Mus musculusPredicted (SEA)315.211
Cathepsin B structureClick to view 3D structureCathepsin BP07858HumansPredicted (SEA)246.704
Cathepsin K structureClick to view 3D structureCathepsin KP43235HumansPredicted (SEA)202.875
Kappa-type opioid receptor structureClick to view 3D structureKappa-type opioid receptorP41145HumansPredicted (SEA)625.129
Click to view 3D structureMu-type opioid receptorP42866Mus musculusPredicted (SEA)234.404
Prostasin structureClick to view 3D structureProstasinQ16651HumansPredicted (SEA)11.8331
Bile salt export pump structureClick to view 3D structureBile salt export pumpO95342HumansPredicted (SEA)52.3925
Cathepsin S structureClick to view 3D structureCathepsin SP25774HumansPredicted (SEA)217.978
Angiotensin-converting enzyme structureClick to view 3D structureAngiotensin-converting enzymeP12821HumansPredicted (SEA)192.288
Pro-cathepsin H structureClick to view 3D structurePro-cathepsin HP09668HumansPredicted (SEA)71.6213
Serine protease 1 structureClick to view 3D structureSerine protease 1P07477HumansPredicted (SEA)197.114
Plasminogen structureClick to view 3D structurePlasminogenP00747HumansPredicted (SEA)363.322
Tissue-type plasminogen activator structureClick to view 3D structureTissue-type plasminogen activatorP00750HumansPredicted (SEA)195.635
Click to view 3D structureSerine protease 1P00760Bos taurusPredicted (SEA)202.564
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available