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

• ChemBase ID: 155170
• Molecular Formular: C28H34ClN7O7
• Molecular Mass: 616.06526
• Monoisotopic Mass: 615.22082414
• SMILES: Cc1cc(=O)oc2c1ccc(c2)NC(=O)C(CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)OCc1ccccc1.Cl
• Canonical SMILES: NC(=N)NCCCC(C(=O)Nc1ccc2c(c1)oc(=O)cc2C)NC(=O)CNC(=O)CNC(=O)OCc1ccccc1.Cl
• InChI: InChI=1S/C28H33N7O7.ClH/c1-17-12-25(38)42-22-13-19(9-10-20(17)22)34-26(39)21(8-5-11-31-27(29)30)35-24(37)15-32-23(36)14-33-28(40)41-16-18-6-3-2-4-7-18;/h2-4,6-7,9-10,12-13,21H,5,8,11,14-16H2,1H3,(H,32,36)(H,33,40)(H,34,39)(H,35,37)(H4,29,30,31);1H
• InChIKey: AYMJBLVMUDFWTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 102601-58-1
• MDL Number: MFCD00039016
• PubChem SID: 24893157; 162249308
• PubChem CID: 16219183

CALCULATED PROPERTIES

• Acid pKa: 12.128547
• H Acceptors: 8
• H Donor: 7
• LogD (pH = 5.5): -2.4084923
• LogD (pH = 7.4): -2.4035583
• Log P: -0.4405036
• Molar Refractivity: 163.26 cm^3
• Polarizability: 57.861053 Å^3
• Polar Surface Area: 213.83 Å^2
• Rotatable Bonds: 14
• 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

Product Information

• Empirical Formula (Hill Notation): C28H33N7O7 · HCl

DETAILS

Sigma Aldrich - C9396

Substrates
Fluorogenic substrate for urokinase.