4-[({[(1S)-4-carbamimidamido-1-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamoyl]butyl]carbamoyl}methyl)carbamoyl]butanoic acid hydrochloride

• ChemBase ID: 103284
• Molecular Formular: C23H31ClN6O7
• Molecular Mass: 538.98124
• Monoisotopic Mass: 538.19427504
• SMILES: Cl.Cc1cc(=O)oc2cc(NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CCCC(=O)O)ccc12
• Canonical SMILES: NC(=N)NCCC[C@@H](C(=O)Nc1ccc2c(c1)oc(=O)cc2C)NC(=O)CNC(=O)CCCC(=O)O.Cl
• InChI: InChI=1S/C23H30N6O7.ClH/c1-13-10-21(34)36-17-11-14(7-8-15(13)17)28-22(35)16(4-3-9-26-23(24)25)29-19(31)12-27-18(30)5-2-6-20(32)33;/h7-8,10-11,16H,2-6,9,12H2,1H3,(H,27,30)(H,28,35)(H,29,31)(H,32,33)(H4,24,25,26);1H/t16-;/m0./s1
• InChIKey: JSJHBZGTMAWMAP-NTISSMGPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[({[(1S)-4-carbamimidamido-1-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamoyl]butyl]carbamoyl}methyl)carbamoyl]butanoic acid hydrochloride
• IUPAC Traditional name: 4-[({[(1S)-4-carbamimidamido-1-[(4-methyl-2-oxochromen-7-yl)carbamoyl]butyl]carbamoyl}methyl)carbamoyl]butanoic acid hydrochloride
• Synonyms: GLUTARYLGLYCYL-L-ARGINYL-4-METHYLCOUMARYL-7-AMIDE

Database IDs

• CAS Number: 103213-40-7
• PubChem SID: 162091279
• PubChem CID: 24802178

CALCULATED PROPERTIES

• Acid pKa: 3.778089
• H Acceptors: 9
• H Donor: 7
• LogD (pH = 5.5): -2.6138394
• LogD (pH = 7.4): -2.607179
• Log P: -2.607175
• Molar Refractivity: 139.7146 cm^3
• Polarizability: 48.78639 Å^3
• Polar Surface Area: 212.8 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 02151192

Urokinase substrate

REFERENCES

• Morita, T., et al., J. Biochem., 82: 1495, (1977).