benzyl (2R,3aS,7aS)-1-[(2S)-2-(3-cyclohexyl-4-oxo-5-propyl-2-sulfanylideneimidazolidin-1-yl)propanoyl]-octahydro-1H-indole-2-carboxylate

• ChemBase ID: 165225
• Molecular Formular: C31H43N3O4S
• Molecular Mass: 553.75582
• Monoisotopic Mass: 553.29742787
• SMILES: C1CC[C@H]2[C@@H](C1)C[C@@H](N2C(=O)[C@@H](N1C(C(=O)N(C1=S)C1CCCCC1)CCC)C)C(=O)OCc1ccccc1
• Canonical SMILES: CCCC1N([C@H](C(=O)N2[C@H]3CCCC[C@H]3C[C@@H]2C(=O)OCc2ccccc2)C)C(=S)N(C1=O)C1CCCCC1
• InChI: InChI=1S/C31H43N3O4S/c1-3-12-26-29(36)33(24-16-8-5-9-17-24)31(39)32(26)21(2)28(35)34-25-18-11-10-15-23(25)19-27(34)30(37)38-20-22-13-6-4-7-14-22/h4,6-7,13-14,21,23-27H,3,5,8-12,15-20H2,1-2H3/t21-,23-,25-,26?,27+/m0/s1
• InChIKey: AXQDQDTUSBTUSN-OQHVOYSRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl (2R,3aS,7aS)-1-[(2S)-2-(3-cyclohexyl-4-oxo-5-propyl-2-sulfanylideneimidazolidin-1-yl)propanoyl]-octahydro-1H-indole-2-carboxylate
• IUPAC Traditional name: benzyl (2R,3aS,7aS)-1-[(2S)-2-(3-cyclohexyl-4-oxo-5-propyl-2-sulfanylideneimidazolidin-1-yl)propanoyl]-octahydroindole-2-carboxylate
• Synonyms: (2S,3aS,7aS)-1-[(2S)-2-[3-Cyclohexyl-2-thioxo-4-oxo-5-propyl-1-imidazolidinyl]-1-oxopropyl]octahydro-1H-indole-2-carboxylic Acid Benzyl Ester

Database IDs

• PubChem SID: 162259358
• PubChem CID: 71315090

CALCULATED PROPERTIES

• Acid pKa: 15.589206
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.160301
• LogD (pH = 7.4): 6.160301
• Log P: 6.160301
• Molar Refractivity: 154.6234 cm^3
• Polarizability: 61.208145 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Mthanol
• Apperance: White Fluffy Solid

DETAILS

Toronto Research Chemicals - C988220

Perindoprilat-DCC Acylguanidine (P287550) derivative.