(2S,4R,5S)-N-[(1S)-1-(benzylcarbamoyl)-2-methylpropyl]-4-hydroxy-2,7-dimethyl-5-{[(4S,7R)-2,5,9-trioxo-4-(propan-2-yl)-1-oxa-3,6,10-triazacyclohexadecan-7-yl]formamido}octanamide

• ChemBase ID: 2119
• Molecular Formular: C38H62N6O8
• Molecular Mass: 730.93428
• Monoisotopic Mass: 730.46291297
• SMILES: CC(C)C[C@H](NC(=O)[C@H]1CC(=O)NCCCCCCOC(=O)N[C@H](C(C)C)C(=O)N1)[C@H](O)C[C@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCc1ccccc1
• Canonical SMILES: CC(C[C@@H]([C@@H](C[C@@H](C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C)C)O)NC(=O)[C@H]1CC(=O)NCCCCCCOC(=O)N[C@@H](C(=O)N1)C(C)C)C
• InChI: InChI=1S/C38H62N6O8/c1-23(2)19-28(30(45)20-26(7)34(47)43-32(24(3)4)36(49)40-22-27-15-11-10-12-16-27)41-35(48)29-21-31(46)39-17-13-8-9-14-18-52-38(51)44-33(25(5)6)37(50)42-29/h10-12,15-16,23-26,28-30,32-33,45H,8-9,13-14,17-22H2,1-7H3,(H,39,46)(H,40,49)(H,41,48)(H,42,50)(H,43,47)(H,44,51)/t26-,28-,29+,30+,32-,33-/m0/s1
• InChIKey: QJAPFAZHNSZLJE-KXZVVICLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R,5S)-N-[(1S)-1-(benzylcarbamoyl)-2-methylpropyl]-4-hydroxy-2,7-dimethyl-5-{[(4S,7R)-2,5,9-trioxo-4-(propan-2-yl)-1-oxa-3,6,10-triazacyclohexadecan-7-yl]formamido}octanamide
• IUPAC Traditional name: (2S,4R,5S)-N-[(1S)-1-(benzylcarbamoyl)-2-methylpropyl]-4-hydroxy-5-{[(4S,7R)-4-isopropyl-2,5,9-trioxo-1-oxa-3,6,10-triazacyclohexadecan-7-yl]formamido}-2,7-dimethyloctanamide
• Synonyms: MMI-175

Database IDs

• PubChem SID: 160965573; 46506044
• PubChem CID: 46936369

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.174159
• H Acceptors: 7
• H Donor: 7
• LogD (pH = 5.5): 2.776167
• LogD (pH = 7.4): 2.7761042
• Log P: 2.776169
• Molar Refractivity: 195.8668 cm^3
• Polarizability: 77.16144 Å^3
• Polar Surface Area: 204.06 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 2.93
• LOG S: -4.67
• Solubility (Water): 1.55e-02 g/l

DETAILS

DrugBank - DB02378

Drug information: experimental