5-chloro-3-(2-{2-[3-(4-hydroxyphenyl)-2-(5-{2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl}pentanamido)propanamido]-3-methylbutanamido}propanamido)-4-oxopentanoic acid

• ChemBase ID: 106014
• Molecular Formular: C32H45ClN6O9S
• Molecular Mass: 725.2525
• Monoisotopic Mass: 724.26572573
• SMILES: CC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)CCCCC1SCC2NC(=O)NC12)C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)CCl
• Canonical SMILES: ClCC(=O)C(NC(=O)C(NC(=O)C(C(C)C)NC(=O)C(Cc1ccc(cc1)O)NC(=O)CCCCC1SCC2C1NC(=O)N2)C)CC(=O)O
• InChI: InChI=1S/C32H45ClN6O9S/c1-16(2)27(31(47)34-17(3)29(45)36-20(13-26(43)44)23(41)14-33)38-30(46)21(12-18-8-10-19(40)11-9-18)35-25(42)7-5-4-6-24-28-22(15-49-24)37-32(48)39-28/h8-11,16-17,20-22,24,27-28,40H,4-7,12-15H2,1-3H3,(H,34,47)(H,35,42)(H,36,45)(H,38,46)(H,43,44)(H2,37,39,48)
• InChIKey: LXBABZXEMUEYRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-3-(2-{2-[3-(4-hydroxyphenyl)-2-(5-{2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl}pentanamido)propanamido]-3-methylbutanamido}propanamido)-4-oxopentanoic acid
• IUPAC Traditional name: 5-chloro-3-(2-{2-[3-(4-hydroxyphenyl)-2-(5-{2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl}pentanamido)propanamido]-3-methylbutanamido}propanamido)-4-oxopentanoic acid
• Synonyms: Ac-YVAD-CMK; ICE INHIBITOR II

Database IDs

• PubChem SID: 162105900
• PubChem CID: 44134774

CALCULATED PROPERTIES

• Acid pKa: 4.0149064
• H Acceptors: 9
• H Donor: 8
• LogD (pH = 5.5): -0.8564558
• LogD (pH = 7.4): -2.51511
• Log P: 0.63876134
• Molar Refractivity: 179.1757 cm^3
• Polarizability: 70.27529 Å^3
• Polar Surface Area: 232.13 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: -20°C

Product Information

• Purity: ≥97%

DETAILS

MP Biomedicals - 02195872

Ac-Tyr-Val-Ala-Asp-CMK
Purity: >97%
Biotinylated
Inhibits Interleukin 1 β Converting Enzyme (ICE) irreversibly.