methyl (3S)-5-(2,6-difluorophenoxy)-3-[(2S)-3-(1H-imidazol-4-yl)-2-[(2S)-5-methoxy-2-[(2S)-4-methyl-2-(quinolin-2-ylformamido)pentanamido]-5-oxopentanamido]propanamido]-4-oxopentanoate

• ChemBase ID: 106598
• Molecular Formular: C40H45F2N7O10
• Molecular Mass: 821.8230064
• Monoisotopic Mass: 821.31959712
• SMILES: COC(=O)CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(=O)OC)C(=O)COc1c(F)cccc1F
• Canonical SMILES: COC(=O)CC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)COc1c(F)cccc1F)CC(=O)OC)Cc1nc[nH]c1)NC(=O)[C@@H](NC(=O)c1ccc2c(n1)cccc2)CC(C)C
• InChI: InChI=1S/C40H45F2N7O10/c1-22(2)16-31(48-37(53)28-13-12-23-8-5-6-11-27(23)45-28)39(55)46-29(14-15-34(51)57-3)38(54)49-32(17-24-19-43-21-44-24)40(56)47-30(18-35(52)58-4)33(50)20-59-36-25(41)9-7-10-26(36)42/h5-13,19,21-22,29-32H,14-18,20H2,1-4H3,(H,43,44)(H,46,55)(H,47,56)(H,48,53)(H,49,54)/t29-,30-,31-,32-/m0/s1
• InChIKey: QMAZDYPGFKRXHY-YDPTYEFTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (3S)-5-(2,6-difluorophenoxy)-3-[(2S)-3-(1H-imidazol-4-yl)-2-[(2S)-5-methoxy-2-[(2S)-4-methyl-2-(quinolin-2-ylformamido)pentanamido]-5-oxopentanamido]propanamido]-4-oxopentanoate
• IUPAC Traditional name: methyl (3S)-5-(2,6-difluorophenoxy)-3-[(2S)-3-(1H-imidazol-4-yl)-2-[(2S)-5-methoxy-2-[(2S)-4-methyl-2-(quinolin-2-ylformamido)pentanamido]-5-oxopentanamido]propanamido]-4-oxopentanoate
• Synonyms: Q-Leu-Glu(OMe)-His-Glu(OMe)-OPH; Q-LE(OMe)HD(OMe)-OPH; Quinoline-Leu-Glu(OMe)-His-Glu(OMe)-Difluorophenoxymethylketone

Database IDs

• PubChem SID: 162105594
• PubChem CID: 25108758

CALCULATED PROPERTIES

• Acid pKa: 10.921418
• H Acceptors: 10
• H Donor: 5
• LogD (pH = 5.5): 1.4964939
• LogD (pH = 7.4): 2.2284126
• Log P: 2.2788062
• Molar Refractivity: 203.0327 cm^3
• Polarizability: 79.921745 Å^3
• Polar Surface Area: 236.87 Å^2
• Rotatable Bonds: 23
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 03OPH022

An inhibitor for Caspase-9