(4S,5S,6S,7R)-1,3-dibenzyl-5,6-dihydroxy-4,7-bis(phenoxymethyl)-1,3-diazepan-2-one

• ChemBase ID: 1506
• Molecular Formular: C33H34N2O5
• Molecular Mass: 538.63346
• Monoisotopic Mass: 538.2467722
• SMILES: O[C@@H]1[C@@H](O)[C@@H](COc2ccccc2)N(Cc2ccccc2)C(=O)N(Cc2ccccc2)[C@H]1COc1ccccc1
• Canonical SMILES: O[C@@H]1[C@@H](O)[C@@H](COc2ccccc2)N(C(=O)N([C@H]1COc1ccccc1)Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C33H34N2O5/c36-31-29(23-39-27-17-9-3-10-18-27)34(21-25-13-5-1-6-14-25)33(38)35(22-26-15-7-2-8-16-26)30(32(31)37)24-40-28-19-11-4-12-20-28/h1-20,29-32,36-37H,21-24H2/t29-,30+,31-,32-/m0/s1
• InChIKey: SQBOSZXDOHQFAA-RACKDBBVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S,5S,6S,7R)-1,3-dibenzyl-5,6-dihydroxy-4,7-bis(phenoxymethyl)-1,3-diazepan-2-one
• IUPAC Traditional name: (4S,5S,6S,7R)-1,3-dibenzyl-5,6-dihydroxy-4,7-bis(phenoxymethyl)-1,3-diazepan-2-one
• Synonyms: (4r,5s,6s,7r)-1,3-Dibenzyl-4,7-Bis(Phenoxymethyl)-5,6-Dihydroxy-1,3 Diazepan-2-One

Database IDs

• PubChem SID: 46509092; 160964964
• PubChem CID: 46936202

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.1627245
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.955255
• LogD (pH = 7.4): 4.9552546
• Log P: 4.955255
• Molar Refractivity: 152.3554 cm^3
• Polarizability: 59.892662 Å^3
• Polar Surface Area: 82.47 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 4.05
• LOG S: -4.25
• Solubility (Water): 3.05e-02 g/l

DETAILS

DrugBank - DB01732

Drug information: experimental