4-({1-[(2-carboxy-1-{[2-oxo-4-(trifluoromethyl)-2H-chromen-7-yl]carbamoyl}ethyl)carbamoyl]-2-(1H-imidazol-4-yl)ethyl}carbamoyl)-4-(2-acetamido-4-methylpentanamido)butanoic acid

• ChemBase ID: 106142
• Molecular Formular: C33H38F3N7O11
• Molecular Mass: 765.6903296
• Monoisotopic Mass: 765.25813973
• SMILES: CC(C)CC(NC(=O)C)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1c[nH]cn1)C(=O)NC(CC(=O)O)C(=O)Nc1cc2c(cc1)c(cc(=O)o2)C(F)(F)F
• Canonical SMILES: CC(CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F)CC(=O)O)Cc1nc[nH]c1)CCC(=O)O)NC(=O)C)C
• InChI: InChI=1S/C33H38F3N7O11/c1-15(2)8-22(39-16(3)44)31(52)41-21(6-7-26(45)46)29(50)42-23(9-18-13-37-14-38-18)32(53)43-24(12-27(47)48)30(51)40-17-4-5-19-20(33(34,35)36)11-28(49)54-25(19)10-17/h4-5,10-11,13-15,21-24H,6-9,12H2,1-3H3,(H,37,38)(H,39,44)(H,40,51)(H,41,52)(H,42,50)(H,43,53)(H,45,46)(H,47,48)
• InChIKey: HULKIXRFKRCRHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({1-[(2-carboxy-1-{[2-oxo-4-(trifluoromethyl)-2H-chromen-7-yl]carbamoyl}ethyl)carbamoyl]-2-(1H-imidazol-4-yl)ethyl}carbamoyl)-4-(2-acetamido-4-methylpentanamido)butanoic acid
• IUPAC Traditional name: 4-({1-[(2-carboxy-1-{[2-oxo-4-(trifluoromethyl)chromen-7-yl]carbamoyl}ethyl)carbamoyl]-2-(1H-imidazol-4-yl)ethyl}carbamoyl)-4-(2-acetamido-4-methylpentanamido)butanoic acid
• Synonyms: Acetyl-Leu-Glu-His-Asp-AFC; Ac-LEHD-AFC; CASPASE-9 SUBSTRATE, FLUOROGENIC

Database IDs

• CAS Number: 210345-03-2
• PubChem SID: 162094235
• PubChem CID: 44134612

CALCULATED PROPERTIES

• Acid pKa: 3.3691533
• H Acceptors: 11
• H Donor: 8
• LogD (pH = 5.5): -3.4506953
• LogD (pH = 7.4): -5.9758086
• Log P: -2.1180847
• Molar Refractivity: 178.3111 cm^3
• Polarizability: 67.63715 Å^3
• Polar Surface Area: 275.08 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

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

Product Information

• Purity: ≥98%

DETAILS

MP Biomedicals - 02199445

Sequence: Sequence: (Ac-Leu-Glu-His-Asp-AFC; Ac-LEHD-AFC)
Form: White lyophilized solid.
Soluble in DMSO.
Purity: >98% by HPLC