(5R,6S)-1,5-dibenzyl-6-hydroxy-2,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]-1,2,4-triazepan-3-one

• ChemBase ID: 2518
• Molecular Formular: C34H37N3O6
• Molecular Mass: 583.67408
• Monoisotopic Mass: 583.26823592
• SMILES: COc1cc(CN2[C@H](Cc3ccccc3)[C@@H](O)CN(Cc3ccccc3)N(Cc3ccc(O)c(OC)c3)C2=O)ccc1O
• Canonical SMILES: COc1cc(ccc1O)CN1N(Cc2ccccc2)C[C@@H]([C@H](N(C1=O)Cc1ccc(c(c1)OC)O)Cc1ccccc1)O
• InChI: InChI=1S/C34H37N3O6/c1-42-32-18-26(13-15-29(32)38)21-36-28(17-24-9-5-3-6-10-24)31(40)23-35(20-25-11-7-4-8-12-25)37(34(36)41)22-27-14-16-30(39)33(19-27)43-2/h3-16,18-19,28,31,38-40H,17,20-23H2,1-2H3/t28-,31+/m1/s1
• InChIKey: PMBZSBGCSQGJAQ-MVSFAKPFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5R,6S)-1,5-dibenzyl-6-hydroxy-2,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]-1,2,4-triazepan-3-one
• IUPAC Traditional name: (5R,6S)-1,5-dibenzyl-6-hydroxy-2,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]-1,2,4-triazepan-3-one
• Synonyms: A-98881

Database IDs

• PubChem SID: 46507242; 160965968
• PubChem CID: 46936499

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.626689
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 4.6973505
• LogD (pH = 7.4): 4.6959066
• Log P: 4.6984763
• Molar Refractivity: 164.6834 cm^3
• Polarizability: 63.742664 Å^3
• Polar Surface Area: 105.94 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 3.99
• LOG S: -4.52
• Solubility (Water): 1.76e-02 g/l

DETAILS

DrugBank - DB02804

Drug information: experimental