methyl (3S)-5-(2,6-difluorophenoxy)-3-[(2S)-2-[(2S)-5-methoxy-2-[(2S)-4-methoxy-4-oxo-2-(quinolin-2-ylformamido)butanamido]-5-oxopentanamido]-3-methylbutanamido]-4-oxopentanoate

• ChemBase ID: 106594
• Molecular Formular: C38H43F2N5O12
• Molecular Mass: 799.7711264
• Monoisotopic Mass: 799.28762828
• SMILES: COC(=O)CC[C@H](NC(=O)[C@H](CC(=O)OC)NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](C(C)C)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)C(C)C)NC(=O)[C@@H](NC(=O)c1ccc2c(n1)cccc2)CC(=O)OC
• InChI: InChI=1S/C38H43F2N5O12/c1-20(2)33(38(53)43-27(17-31(48)55-4)29(46)19-57-34-22(39)10-8-11-23(34)40)45-36(51)26(15-16-30(47)54-3)42-37(52)28(18-32(49)56-5)44-35(50)25-14-13-21-9-6-7-12-24(21)41-25/h6-14,20,26-28,33H,15-19H2,1-5H3,(H,42,52)(H,43,53)(H,44,50)(H,45,51)/t26-,27-,28-,33-/m0/s1
• InChIKey: BGPCNOMCMSKHOV-JIOPRJIZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (3S)-5-(2,6-difluorophenoxy)-3-[(2S)-2-[(2S)-5-methoxy-2-[(2S)-4-methoxy-4-oxo-2-(quinolin-2-ylformamido)butanamido]-5-oxopentanamido]-3-methylbutanamido]-4-oxopentanoate
• IUPAC Traditional name: methyl (3S)-5-(2,6-difluorophenoxy)-3-[(2S)-2-[(2S)-5-methoxy-2-[(2S)-4-methoxy-4-oxo-2-(quinolin-2-ylformamido)butanamido]-5-oxopentanamido]-3-methylbutanamido]-4-oxopentanoate
• Synonyms: Q-Asp(OMe)-Glu(OMe)-Val-Asp(OMe)-OPH; Q-D(OMe)E(OMe)VD(OMe)-OPH; Quinoline-Asp(OMe)-Glu(OMe)-Val-Asp(OMe)-Difluorophenoxymethylketone

Database IDs

• PubChem SID: 162105541
• PubChem CID: 25108753

CALCULATED PROPERTIES

• Acid pKa: 10.993516
• H Acceptors: 10
• H Donor: 4
• LogD (pH = 5.5): 1.8485879
• LogD (pH = 7.4): 1.8484954
• Log P: 1.8485936
• Molar Refractivity: 192.1632 cm^3
• Polarizability: 76.20591 Å^3
• Polar Surface Area: 234.49 Å^2
• Rotatable Bonds: 23
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 03OPH010

An inhibitor for Caspase-3,and Caspase-7