3-{[(4S,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-({3-[(1,3-thiazol-2-yl)carbamoyl]phenyl}methyl)-1,3-diazepan-1-yl]methyl}-N-(1,3-thiazol-2-yl)benzamide

• ChemBase ID: 2426
• Molecular Formular: C41H38N6O5S2
• Molecular Mass: 758.90762
• Monoisotopic Mass: 758.23451035
• SMILES: O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)Nc2nccs2)C(=O)N(Cc2cccc(c2)C(=O)Nc2nccs2)[C@H]1Cc1ccccc1
• Canonical SMILES: O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(C(=O)N([C@H]1Cc1ccccc1)Cc1cccc(c1)C(=O)Nc1nccs1)Cc1cccc(c1)C(=O)Nc1nccs1
• InChI: InChI=1S/C41H38N6O5S2/c48-35-33(23-27-9-3-1-4-10-27)46(25-29-13-7-15-31(21-29)37(50)44-39-42-17-19-53-39)41(52)47(34(36(35)49)24-28-11-5-2-6-12-28)26-30-14-8-16-32(22-30)38(51)45-40-43-18-20-54-40/h1-22,33-36,48-49H,23-26H2,(H,42,44,50)(H,43,45,51)/t33-,34+,35-,36-/m0/s1
• InChIKey: JDALSSGOBMTZEP-WLPVSNDTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(4S,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-({3-[(1,3-thiazol-2-yl)carbamoyl]phenyl}methyl)-1,3-diazepan-1-yl]methyl}-N-(1,3-thiazol-2-yl)benzamide
• IUPAC Traditional name: 3-{[(4S,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-({3-[(1,3-thiazol-2-yl)carbamoyl]phenyl}methyl)-1,3-diazepan-1-yl]methyl}-N-(1,3-thiazol-2-yl)benzamide
• Synonyms: XV638

Database IDs

• CAS Number: 183854-11-7
• PubChem SID: 46507591; 160965877
• PubChem CID: 46936461

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.154387
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 6.563186
• LogD (pH = 7.4): 6.556049
• Log P: 6.5632796
• Molar Refractivity: 210.4166 cm^3
• Polarizability: 79.34341 Å^3
• Polar Surface Area: 147.99 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 4.43
• LOG S: -5.6
• Solubility (Water): 1.90e-03 g/l

DETAILS

DrugBank - DB02702

Drug information: experimental