methyl 4-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamido}benzoate

• ChemBase ID: 224435
• Molecular Formular: C18H23N3O4S
• Molecular Mass: 377.45792
• Monoisotopic Mass: 377.14092723
• SMILES: C1(=O)N[C@H]2[C@@H](N1)CS[C@H]2CCCCC(=O)Nc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)NC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
• InChI: InChI=1S/C18H23N3O4S/c1-25-17(23)11-6-8-12(9-7-11)19-15(22)5-3-2-4-14-16-13(10-26-14)20-18(24)21-16/h6-9,13-14,16H,2-5,10H2,1H3,(H,19,22)(H2,20,21,24)/t13-,14-,16-/m0/s1
• InChIKey: NZWNXXCWEVAFQZ-DZKIICNBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamido}benzoate
• IUPAC Traditional name: methyl 4-{5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]pentanamido}benzoate

Database IDs

• PubChem SID: 164280345
• PubChem CID: 34320385

CALCULATED PROPERTIES

• Acid pKa: 13.081793
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.7572025
• LogD (pH = 7.4): 1.7572017
• Log P: 1.7572025
• Molar Refractivity: 100.3535 cm^3
• Polarizability: 38.36368 Å^3
• Polar Surface Area: 96.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds