(2S)-5-carbamimidamido-N-(4-methyl-2-oxo-2H-chromen-7-yl)-2-(phenylformamido)pentanamide hydrochloride

• ChemBase ID: 134388
• Molecular Formular: C23H26ClN5O4
• Molecular Mass: 471.93664
• Monoisotopic Mass: 471.16733202
• SMILES: Cc1cc(=O)oc2c1ccc(c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccccc1.Cl
• Canonical SMILES: NC(=N)NCCC[C@@H](C(=O)Nc1ccc2c(c1)oc(=O)cc2C)NC(=O)c1ccccc1.Cl
• InChI: InChI=1S/C23H25N5O4.ClH/c1-14-12-20(29)32-19-13-16(9-10-17(14)19)27-22(31)18(8-5-11-26-23(24)25)28-21(30)15-6-3-2-4-7-15;/h2-4,6-7,9-10,12-13,18H,5,8,11H2,1H3,(H,27,31)(H,28,30)(H4,24,25,26);1H/t18-;/m0./s1
• InChIKey: XKAVYOJOHZLTDF-FERBBOLQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-5-carbamimidamido-N-(4-methyl-2-oxo-2H-chromen-7-yl)-2-(phenylformamido)pentanamide hydrochloride
• IUPAC Traditional name: (2S)-5-carbamimidamido-N-(4-methyl-2-oxochromen-7-yl)-2-(phenylformamido)pentanamide hydrochloride
• Synonyms: Nα-Benzoyl-L-arginine-7-amido-4-methylcoumarin hydrochloride

Database IDs

• CAS Number: 83701-04-6
• MDL Number: MFCD00039020
• PubChem SID: 24891979; 162228664
• PubChem CID: 16219046

CALCULATED PROPERTIES

• Acid pKa: 13.04999
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -0.68753684
• LogD (pH = 7.4): -0.68423223
• Log P: 1.430734
• Molar Refractivity: 132.0873 cm^3
• Polarizability: 45.2372 Å^3
• Polar Surface Area: 146.4 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

DETAILS

Sigma Aldrich - B7260

Substrates
A sensitive fluorogenic substrate for papain and trypsin.