5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]-N-[6-(ethylsulfanyl)-6-oxohexyl]pentanamide

• ChemBase ID: 162104
• Molecular Formular: C18H31N3O3S2
• Molecular Mass: 401.58704
• Monoisotopic Mass: 401.18068387
• SMILES: N1C(=O)N[C@@H]2[C@@H](SC[C@H]12)CCCCC(=O)NCCCCCC(=O)SCC
• Canonical SMILES: CCSC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
• InChI: InChI=1S/C18H31N3O3S2/c1-2-25-16(23)10-4-3-7-11-19-15(22)9-6-5-8-14-17-13(12-26-14)20-18(24)21-17/h13-14,17H,2-12H2,1H3,(H,19,22)(H2,20,21,24)/t13-,14-,17-/m0/s1
• InChIKey: XIAMBPFWKFYJOF-ZQIUZPCESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]-N-[6-(ethylsulfanyl)-6-oxohexyl]pentanamide
• IUPAC Traditional name: 5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]-N-[6-(ethylsulfanyl)-6-oxohexyl]pentanamide
• Synonyms: 6-(Biotinylamino)thiocaproic Acid S-Ethyl Ester; 6-[[5-[(3aS,4S,6aR)-Hexahydro-2-oxo-1H-thieno[3,4-d]imidazol-4-yl]-1-oxopentyl]amino]hexanethioic Acid S-Ethyl Ester

Database IDs

• CAS Number: 353754-94-6
• PubChem SID: 162256239
• PubChem CID: 29974022

CALCULATED PROPERTIES

• Acid pKa: 13.492554
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.7825036
• LogD (pH = 7.4): 1.7825049
• Log P: 1.7825053
• Molar Refractivity: 107.3734 cm^3
• Polarizability: 42.24848 Å^3
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Hot Ethanol; Methanol
• Apperance: Off-White Solid