ethyl 4-{3-[(2-{[4-(ethoxycarbonyl)phenyl]carbamoyl}ethyl)disulfanyl]propanamido}benzoate

• ChemBase ID: 82642
• Molecular Formular: C24H28N2O6S2
• Molecular Mass: 504.61892
• Monoisotopic Mass: 504.13887863
• SMILES: N(c1ccc(cc1)C(=O)OCC)C(=O)CCSSCCC(=O)Nc1ccc(cc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc(cc1)NC(=O)CCSSCCC(=O)Nc1ccc(cc1)C(=O)OCC
• InChI: InChI=1S/C24H28N2O6S2/c1-3-31-23(29)17-5-9-19(10-6-17)25-21(27)13-15-33-34-16-14-22(28)26-20-11-7-18(8-12-20)24(30)32-4-2/h5-12H,3-4,13-16H2,1-2H3,(H,25,27)(H,26,28)
• InChIKey: IMOQMGNMZLKKGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-{3-[(2-{[4-(ethoxycarbonyl)phenyl]carbamoyl}ethyl)disulfanyl]propanamido}benzoate
• IUPAC Traditional name: ethyl 4-{3-[(2-{[4-(ethoxycarbonyl)phenyl]carbamoyl}ethyl)disulfanyl]propanamido}benzoate
• Synonyms: ethyl 4-{[3-({3-[4-(ethoxycarbonyl)anilino]-3-oxopropyl}dithio)propanoyl]amino}benzoate

Database IDs

• MDL Number: MFCD00097922
• PubChem SID: 162069761
• PubChem CID: 2778876

CALCULATED PROPERTIES

• Acid pKa: 13.09303
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.317773
• LogD (pH = 7.4): 4.317772
• Log P: 4.317773
• Molar Refractivity: 138.762 cm^3
• Polarizability: 52.09 Å^3
• Polar Surface Area: 110.8 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false