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

• ChemBase ID: 131309
• Molecular Formular: C23H31ClN6O7
• Molecular Mass: 538.98124
• Monoisotopic Mass: 538.19427504
• SMILES: Cc1cc(=O)oc2c1ccc(c2)NC(=O)C(CCCNC(=N)N)NC(=O)CNC(=O)CCCC(=O)O.Cl
• Canonical SMILES: NC(=N)NCCCC(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
• InChIKey: JSJHBZGTMAWMAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[({4-carbamimidamido-1-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamoyl]butyl}carbamoyl)methyl]carbamoyl}butanoic acid hydrochloride
• IUPAC Traditional name: 4-{[({4-carbamimidamido-1-[(4-methyl-2-oxochromen-7-yl)carbamoyl]butyl}carbamoyl)methyl]carbamoyl}butanoic acid hydrochloride
• Synonyms: N-Glutaryl-Gly-Arg-7-amido-4-methylcoumarin hydrochloride

Database IDs

• CAS Number: 103213-40-7
• MDL Number: MFCD00058182
• PubChem SID: 162225587; 24895095
• PubChem CID: 16219395

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

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 - G2386

Substrates
A fluorogenic substrate for urokinase.