(4S,5S,6S,7S)-1,3-bis[(3-aminophenyl)methyl]-4,7-dibenzyl-1,3-diazepane-2,5,6-triol

• ChemBase ID: 1863
• Molecular Formular: C33H38N4O3
• Molecular Mass: 538.67982
• Monoisotopic Mass: 538.2943911
• SMILES: Nc1cc(CN2[C@@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H](Cc3ccccc3)N(Cc3cc(N)ccc3)C2O)ccc1
• Canonical SMILES: Nc1cccc(c1)CN1C(O)N(Cc2cccc(c2)N)[C@H]([C@@H]([C@H]([C@@H]1Cc1ccccc1)O)O)Cc1ccccc1
• InChI: InChI=1S/C33H38N4O3/c34-27-15-7-13-25(17-27)21-36-29(19-23-9-3-1-4-10-23)31(38)32(39)30(20-24-11-5-2-6-12-24)37(33(36)40)22-26-14-8-16-28(35)18-26/h1-18,29-33,38-40H,19-22,34-35H2/t29-,30-,31-,32-/m0/s1
• InChIKey: XGWVVCFTECTRQS-YDPTYEFTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S,5S,6S,7S)-1,3-bis[(3-aminophenyl)methyl]-4,7-dibenzyl-1,3-diazepane-2,5,6-triol
• IUPAC Traditional name: (4S,5S,6S,7S)-1,3-bis[(3-aminophenyl)methyl]-4,7-dibenzyl-1,3-diazepane-2,5,6-triol
• Synonyms: DMP450; Dmp450(Inhibitor of Dupont Merck)

Database IDs

• PubChem SID: 46504938; 160965318
• PubChem CID: 46936303

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.899598
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): 3.4670036
• LogD (pH = 7.4): 4.6540837
• Log P: 4.7362576
• Molar Refractivity: 161.196 cm^3
• Polarizability: 62.016083 Å^3
• Polar Surface Area: 119.21 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 2.9
• LOG S: -4.05
• Solubility (Water): 4.77e-02 g/l

DETAILS

DrugBank - DB02102

Drug information: experimental

DrugBank - DB02886

Drug information: experimental