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

• ChemBase ID: 106141
• Molecular Formular: C29H34F3N5O11
• Molecular Mass: 685.6023696
• Monoisotopic Mass: 685.22069159
• SMILES: CC(C)C(NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C)C(=O)NC(CC(=O)O)C(=O)Nc1cc2c(cc1)c(cc(=O)o2)C(F)(F)F
• Canonical SMILES: OC(=O)CC(C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F)NC(=O)C(C(C)C)NC(=O)C(NC(=O)C(NC(=O)C)C)CCC(=O)O
• InChI: InChI=1S/C29H34F3N5O11/c1-12(2)24(37-26(45)18(7-8-21(39)40)35-25(44)13(3)33-14(4)38)28(47)36-19(11-22(41)42)27(46)34-15-5-6-16-17(29(30,31)32)10-23(43)48-20(16)9-15/h5-6,9-10,12-13,18-19,24H,7-8,11H2,1-4H3,(H,33,38)(H,34,46)(H,35,44)(H,36,47)(H,37,45)(H,39,40)(H,41,42)
• InChIKey: OGDZWRZGOFQIOD-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-methylpropyl}carbamoyl)-4-(2-acetamidopropanamido)butanoic acid
• IUPAC Traditional name: 4-({1-[(2-carboxy-1-{[2-oxo-4-(trifluoromethyl)chromen-7-yl]carbamoyl}ethyl)carbamoyl]-2-methylpropyl}carbamoyl)-4-(2-acetamidopropanamido)butanoic acid
• Synonyms: CASPASE-6 SUBSTRATE, FLUOROGENIC

Database IDs

• PubChem SID: 162105916
• PubChem CID: 44134611

CALCULATED PROPERTIES

• Acid pKa: 3.6263585
• H Acceptors: 10
• H Donor: 7
• LogD (pH = 5.5): -3.6602817
• LogD (pH = 7.4): -6.910787
• Log P: -0.5686517
• Molar Refractivity: 156.6371 cm^3
• Polarizability: 59.430145 Å^3
• Polar Surface Area: 246.4 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: ≥96%

DETAILS

MP Biomedicals - 02199444

Sequence: (Ac-Ala-Glu-Val-Asp-AFC; Ac-AEVD-AFC)
Form: White Solid
Also acts as a substrate for Caspase-8. Doluble in DMSO. Store desiccated.
Purity: >96% by HPLC.