benzyl N-[(2S,4S)-4-{[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl}-5-methyl-1-oxo-1-(pyridin-2-ylsulfanyl)hexan-2-yl]carbamate

• ChemBase ID: 173002
• Molecular Formular: C32H40N2O6S
• Molecular Mass: 580.7348
• Monoisotopic Mass: 580.26070801
• SMILES: c1(c(ccc(c1)C[C@H](C(C)C)C[C@H](NC(=O)OCc1ccccc1)C(=O)Sc1ncccc1)OC)OCCCOC
• Canonical SMILES: COCCCOc1cc(ccc1OC)C[C@H](C(C)C)C[C@@H](C(=O)Sc1ccccn1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C32H40N2O6S/c1-23(2)26(19-25-14-15-28(38-4)29(20-25)39-18-10-17-37-3)21-27(31(35)41-30-13-8-9-16-33-30)34-32(36)40-22-24-11-6-5-7-12-24/h5-9,11-16,20,23,26-27H,10,17-19,21-22H2,1-4H3,(H,34,36)/t26-,27-/m0/s1
• InChIKey: OPZXILOSFGIXFZ-SVBPBHIXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-[(2S,4S)-4-{[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl}-5-methyl-1-oxo-1-(pyridin-2-ylsulfanyl)hexan-2-yl]carbamate
• IUPAC Traditional name: benzyl N-[(2S,4S)-4-{[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl}-5-methyl-1-oxo-1-(pyridin-2-ylsulfanyl)hexan-2-yl]carbamate
• Synonyms: (αS,γS)-4-Methoxy-3-(3-methoxypropoxy)-γ-(1-methylethyl)-α-[[(phenylmethoxy)carbonyl]amino]benzenepentanethioic Acid S-2-Pyridinyl Ester

Database IDs

• PubChem SID: 164228912
• PubChem CID: 71750096

CALCULATED PROPERTIES

• Acid pKa: 13.106457
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 6.473965
• LogD (pH = 7.4): 6.500454
• Log P: 6.500804
• Molar Refractivity: 161.6784 cm^3
• Polarizability: 63.2632 Å^3
• Polar Surface Area: 95.98 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol
• Apperance: Yellow Oil

DETAILS

Toronto Research Chemicals - M263150

Intermediate in the preparation of Aliskiren.