2-(2-amino-3-methylbutanamido)-N-(4-carbamimidamido-1-{[2-oxo-4-(trifluoromethyl)-2H-chromen-7-yl]carbamoyl}butyl)-4-methylpentanamide dihydrochloride

• ChemBase ID: 106031
• Molecular Formular: C27H40Cl2F3N7O5
• Molecular Mass: 670.5516096
• Monoisotopic Mass: 669.24200744
• SMILES: Cl.Cl.CC(C)CC(NC(=O)C(N)C(C)C)C(=O)NC(CCCNC(=N)N)C(=O)Nc1cc2c(cc1)c(cc(=O)o2)C(F)(F)F
• Canonical SMILES: CC(CC(C(=O)NC(C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F)CCCNC(=N)N)NC(=O)C(C(C)C)N)C.Cl.Cl
• InChI: InChI=1S/C27H38F3N7O5.2ClH/c1-13(2)10-19(37-25(41)22(31)14(3)4)24(40)36-18(6-5-9-34-26(32)33)23(39)35-15-7-8-16-17(27(28,29)30)12-21(38)42-20(16)11-15;;/h7-8,11-14,18-19,22H,5-6,9-10,31H2,1-4H3,(H,35,39)(H,36,40)(H,37,41)(H4,32,33,34);2*1H
• InChIKey: MAGNEQJVXUETQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-amino-3-methylbutanamido)-N-(4-carbamimidamido-1-{[2-oxo-4-(trifluoromethyl)-2H-chromen-7-yl]carbamoyl}butyl)-4-methylpentanamide dihydrochloride
• IUPAC Traditional name: 2-(2-amino-3-methylbutanamido)-N-(4-carbamimidamido-1-{[2-oxo-4-(trifluoromethyl)chromen-7-yl]carbamoyl}butyl)-4-methylpentanamide dihydrochloride
• Synonyms: D-Val-Leu-Arg-AFC; KALLIKREIN SUBSTRATE DIHYDROCHLORIDE

Database IDs

• PubChem SID: 162105362
• PubChem CID: 44134789

CALCULATED PROPERTIES

• Acid pKa: 12.055635
• H Acceptors: 8
• H Donor: 7
• LogD (pH = 5.5): -3.471941
• LogD (pH = 7.4): -1.7946361
• Log P: 1.01098
• Molar Refractivity: 160.1695 cm^3
• Polarizability: 56.366512 Å^3
• Polar Surface Area: 201.52 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: -20°C

Product Information

• Purity: ≥98%

DETAILS

MP Biomedicals - 02196011

Purity: >98%
Sensitive fluorogenic kallikrein substrate.