benzyl N-({[({4-carbamimidamido-1-[(4-methoxynaphthalen-2-yl)carbamoyl]butyl}carbamoyl)methyl]carbamoyl}methyl)carbamate hydrochloride

• ChemBase ID: 155300
• Molecular Formular: C29H36ClN7O6
• Molecular Mass: 614.09244
• Monoisotopic Mass: 613.24155959
• SMILES: COc1cc(cc2c1cccc2)NC(=O)C(CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)OCc1ccccc1.Cl
• Canonical SMILES: COc1cc(NC(=O)C(NC(=O)CNC(=O)CNC(=O)OCc2ccccc2)CCCNC(=N)N)cc2c1cccc2.Cl
• InChI: InChI=1S/C29H35N7O6.ClH/c1-41-24-15-21(14-20-10-5-6-11-22(20)24)35-27(39)23(12-7-13-32-28(30)31)36-26(38)17-33-25(37)16-34-29(40)42-18-19-8-3-2-4-9-19;/h2-6,8-11,14-15,23H,7,12-13,16-18H2,1H3,(H,33,37)(H,34,40)(H,35,39)(H,36,38)(H4,30,31,32);1H
• InChIKey: ZHYMKOBIONUEST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-({[({4-carbamimidamido-1-[(4-methoxynaphthalen-2-yl)carbamoyl]butyl}carbamoyl)methyl]carbamoyl}methyl)carbamate hydrochloride
• IUPAC Traditional name: benzyl N-({[({4-carbamimidamido-1-[(4-methoxynaphthalen-2-yl)carbamoyl]butyl}carbamoyl)methyl]carbamoyl}methyl)carbamate hydrochloride
• Synonyms: Z-Gly-Gly-Arg 4-methoxy-β-naphthylamide hydrochloride

Database IDs

• CAS Number: 63424-41-9
• MDL Number: MFCD00038921
• PubChem SID: 162249438; 24892805
• PubChem CID: 16219140

CALCULATED PROPERTIES

• Acid pKa: 11.70491
• H Acceptors: 8
• H Donor: 7
• LogD (pH = 5.5): -1.6862049
• LogD (pH = 7.4): -1.6820202
• Log P: 0.30146727
• Molar Refractivity: 166.4008 cm^3
• Polarizability: 60.580177 Å^3
• Polar Surface Area: 196.76 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 40
• Safety Statements: 22-36
• GHS Pictograms: GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H351
• GHS Precautionary statements: P281
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• Storage Temperature: -20°C

Product Information

• Empirical Formula (Hill Notation): C29H35N7O6 · HCl

DETAILS

Sigma Aldrich - C5770

Substrates
Fluorogenic substrate for urokinase.