benzyl N-[1-({1-[(1-fluoro-5-methyl-2-oxohexan-3-yl)carbamoyl]-3-methylbutyl}carbamoyl)-3-methylbutyl]carbamate

• ChemBase ID: 106135
• Molecular Formular: C27H42FN3O5
• Molecular Mass: 507.6378832
• Monoisotopic Mass: 507.31084968
• SMILES: CC(C)CC(NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)CF
• Canonical SMILES: FCC(=O)C(NC(=O)C(NC(=O)C(NC(=O)OCc1ccccc1)CC(C)C)CC(C)C)CC(C)C
• InChI: InChI=1S/C27H42FN3O5/c1-17(2)12-21(24(32)15-28)29-25(33)22(13-18(3)4)30-26(34)23(14-19(5)6)31-27(35)36-16-20-10-8-7-9-11-20/h7-11,17-19,21-23H,12-16H2,1-6H3,(H,29,33)(H,30,34)(H,31,35)
• InChIKey: HLXJVMRDGBCZCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-[1-({1-[(1-fluoro-5-methyl-2-oxohexan-3-yl)carbamoyl]-3-methylbutyl}carbamoyl)-3-methylbutyl]carbamate
• IUPAC Traditional name: benzyl N-[1-({1-[(1-fluoro-5-methyl-2-oxohexan-3-yl)carbamoyl]-3-methylbutyl}carbamoyl)-3-methylbutyl]carbamate
• Synonyms: CALPAIN INHIBITOR

Database IDs

• PubChem SID: 162105369
• PubChem CID: 44134601

CALCULATED PROPERTIES

• Acid pKa: 12.04407
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 4.676661
• LogD (pH = 7.4): 4.6766524
• Log P: 4.6766615
• Molar Refractivity: 135.3541 cm^3
• Polarizability: 53.12192 Å^3
• Polar Surface Area: 113.6 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 02199403

White solid
Soluble in DMSO.
Sequence: Z-Leu-Leu-Leu-FMK