benzyl N-[(5S,7S)-1,4-dihydroxy-7-{[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl}-8-methylnonan-5-yl]carbamate

• ChemBase ID: 160216
• Molecular Formular: C30H45NO7
• Molecular Mass: 531.6808
• Monoisotopic Mass: 531.31960279
• SMILES: c1(c(ccc(c1)C[C@H](C(C)C)C[C@H](NC(=O)OCc1ccccc1)C(CCCO)O)OC)OCCCOC
• Canonical SMILES: OCCCC([C@H](C[C@@H](C(C)C)Cc1ccc(c(c1)OCCCOC)OC)NC(=O)OCc1ccccc1)O
• InChI: InChI=1S/C30H45NO7/c1-22(2)25(18-24-13-14-28(36-4)29(19-24)37-17-9-16-35-3)20-26(27(33)12-8-15-32)31-30(34)38-21-23-10-6-5-7-11-23/h5-7,10-11,13-14,19,22,25-27,32-33H,8-9,12,15-18,20-21H2,1-4H3,(H,31,34)/t25-,26-,27?/m0/s1
• InChIKey: SOPIIRMRGQTMOS-TXIPYEPDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-[(5S,7S)-1,4-dihydroxy-7-{[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl}-8-methylnonan-5-yl]carbamate
• IUPAC Traditional name: benzyl N-[(5S,7S)-1,4-dihydroxy-7-{[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl}-8-methylnonan-5-yl]carbamate
• Synonyms: (5S,7S)-5-Amino-7-isopropyl-N-benzyloxycarbonyl-8-[4-methoxy-5-(3-methoxypropoxy)benzyl]octan-1,4-diol (Mixture of Diastereomers)

Database IDs

• PubChem SID: 162254351
• PubChem CID: 71313285

CALCULATED PROPERTIES

• Acid pKa: 13.955155
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 4.472325
• LogD (pH = 7.4): 4.472325
• Log P: 4.472325
• Molar Refractivity: 148.1369 cm^3
• Polarizability: 58.18173 Å^3
• Polar Surface Area: 106.48 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol
• Apperance: Brown Oil

DETAILS

Toronto Research Chemicals - A611760

Byproduct formed during the preparation of Aliskiren.