1-fluoromethyl 4-methyl 2-{2-[2-(2-{[(benzyloxy)carbonyl]amino}-4-methoxy-4-oxobutanamido)-5-methoxy-5-oxopentanamido]-3-methylbutanamido}butanedioate

• ChemBase ID: 105631
• Molecular Formular: C30H41FN4O13
• Molecular Mass: 684.6639432
• Monoisotopic Mass: 684.26541561
• SMILES: COC(=O)CCC(NC(=O)C(CC(=O)OC)NC(=O)OCc1ccccc1)C(=O)NC(C(C)C)C(=O)NC(CC(=O)OC)C(=O)OCF
• Canonical SMILES: FCOC(=O)C(NC(=O)C(C(C)C)NC(=O)C(NC(=O)C(NC(=O)OCc1ccccc1)CC(=O)OC)CCC(=O)OC)CC(=O)OC
• InChI: InChI=1S/C30H41FN4O13/c1-17(2)25(28(41)33-21(14-24(38)46-5)29(42)48-16-31)35-26(39)19(11-12-22(36)44-3)32-27(40)20(13-23(37)45-4)34-30(43)47-15-18-9-7-6-8-10-18/h6-10,17,19-21,25H,11-16H2,1-5H3,(H,32,40)(H,33,41)(H,34,43)(H,35,39)
• InChIKey: XINKNBMIVAEBNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoromethyl 4-methyl 2-{2-[2-(2-{[(benzyloxy)carbonyl]amino}-4-methoxy-4-oxobutanamido)-5-methoxy-5-oxopentanamido]-3-methylbutanamido}butanedioate
• IUPAC Traditional name: 1-fluoromethyl 4-methyl 2-{2-[2-(2-{[(benzyloxy)carbonyl]amino}-4-methoxy-4-oxobutanamido)-5-methoxy-5-oxopentanamido]-3-methylbutanamido}butanedioate
• Synonyms: ICE-LIKE INHIBITOR

Database IDs

• PubChem SID: 162105884
• PubChem CID: 44134775

CALCULATED PROPERTIES

• Acid pKa: 11.159414
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -0.011031594
• LogD (pH = 7.4): -0.011097701
• Log P: -0.01103075
• Molar Refractivity: 158.7236 cm^3
• Polarizability: 63.27368 Å^3
• Polar Surface Area: 230.83 Å^2
• Rotatable Bonds: 24
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C), Desiccate

DETAILS

MP Biomedicals - 02193605

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