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

• ChemBase ID: 131034
• Molecular Formular: C28H34ClN7O5
• Molecular Mass: 584.06646
• Monoisotopic Mass: 583.2309949
• SMILES: c1ccc(cc1)COC(=O)NCC(=O)NCC(=O)NC(CCCNC(=N)N)C(=O)Nc1ccc2ccccc2c1.Cl
• Canonical SMILES: O=C(NC(C(=O)Nc1ccc2c(c1)cccc2)CCCNC(=N)N)CNC(=O)CNC(=O)OCc1ccccc1.Cl
• InChI: InChI=1S/C28H33N7O5.ClH/c29-27(30)31-14-6-11-23(26(38)34-22-13-12-20-9-4-5-10-21(20)15-22)35-25(37)17-32-24(36)16-33-28(39)40-18-19-7-2-1-3-8-19;/h1-5,7-10,12-13,15,23H,6,11,14,16-18H2,(H,32,36)(H,33,39)(H,34,38)(H,35,37)(H4,29,30,31);1H
• InChIKey: BVFJVGPYUPGGDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1442-79-1
• MDL Number: MFCD00038939
• PubChem SID: 162225312
• PubChem CID: 9894646

CALCULATED PROPERTIES

• Acid pKa: 11.768906
• H Acceptors: 7
• H Donor: 7
• LogD (pH = 5.5): -1.5285385
• LogD (pH = 7.4): -1.5247239
• Log P: 0.49279466
• Molar Refractivity: 159.9376 cm^3
• Polarizability: 58.045696 Å^3
• Polar Surface Area: 187.53 Å^2
• Rotatable Bonds: 14
• 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

• Purity: ~98%

DETAILS

Sigma Aldrich - C7784

Substrates
A sensitive and specific fluorogenic substrate for the assay of trypsin in human serum.