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

• ChemBase ID: 106597
• Molecular Formular: C40H48F2N6O11
• Molecular Mass: 826.8395264
• Monoisotopic Mass: 826.33491283
• SMILES: COC(=O)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)OC)NC(=O)[C@@H](NC(=O)c1ccc2ccccc2n1)C(C)C)C(C)C)C(=O)COc1c(F)cccc1F
• Canonical SMILES: COC(=O)C[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)COc1c(F)cccc1F)CC(=O)OC)C)C(C)C)NC(=O)[C@H](C(C)C)NC(=O)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C40H48F2N6O11/c1-20(2)33(39(55)43-22(5)36(52)45-28(17-31(50)57-6)30(49)19-59-35-24(41)12-10-13-25(35)42)48-38(54)29(18-32(51)58-7)46-40(56)34(21(3)4)47-37(53)27-16-15-23-11-8-9-14-26(23)44-27/h8-16,20-22,28-29,33-34H,17-19H2,1-7H3,(H,43,55)(H,45,52)(H,46,56)(H,47,53)(H,48,54)/t22-,28-,29-,33-,34-/m0/s1
• InChIKey: UKOOXNFTVLKWED-KEBPGKGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (3S)-5-(2,6-difluorophenoxy)-3-[(2S)-2-[(2S)-2-[(2S)-4-methoxy-2-[(2S)-3-methyl-2-(quinolin-2-ylformamido)butanamido]-4-oxobutanamido]-3-methylbutanamido]propanamido]-4-oxopentanoate
• IUPAC Traditional name: methyl (3S)-5-(2,6-difluorophenoxy)-3-[(2S)-2-[(2S)-2-[(2S)-4-methoxy-2-[(2S)-3-methyl-2-(quinolin-2-ylformamido)butanamido]-4-oxobutanamido]-3-methylbutanamido]propanamido]-4-oxopentanoate
• Synonyms: Q-Val-Asp(OMe)-Val-Ala-Asp(OMe)-OPH; Q-VD(OMe)VAD(OMe)-OPH; Quinoline-Val-Asp(OMe)-Val-Ala-Asp(OMe)-Difluorophenoxymethylketone

Database IDs

• PubChem SID: 162106016
• PubChem CID: 25108757

CALCULATED PROPERTIES

• Polarizability: 80.272385 Å^3
• Polar Surface Area: 237.29 Å^2
• Rotatable Bonds: 22
• Lipinski's Rule of Five: false
• Acid pKa: 11.029044
• H Acceptors: 10
• H Donor: 5
• LogD (pH = 5.5): 2.406821
• LogD (pH = 7.4): 2.406736
• Log P: 2.4068265
• Molar Refractivity: 202.8967 cm^3

DETAILS

MP Biomedicals - 03OPH016

An inhibitor for Caspase-2