benzyl N-(5-amino-1-{[1-({4-carbamimidamido-1-[(4-nitrophenyl)carbamoyl]butyl}carbamoyl)-2-phenylethyl]carbamoyl}pentyl)carbamate dihydrochloride

• ChemBase ID: 106025
• Molecular Formular: C35H47Cl2N9O7
• Molecular Mass: 776.70978
• Monoisotopic Mass: 775.29755025
• SMILES: Cl.Cl.NCCCCC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCNC(=N)N)C(=O)Nc1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: NCCCCC(C(=O)NC(C(=O)NC(C(=O)Nc1ccc(cc1)[N+](=O)[O-])CCCNC(=N)N)Cc1ccccc1)NC(=O)OCc1ccccc1.Cl.Cl
• InChI: InChI=1S/C35H45N9O7.2ClH/c36-20-8-7-14-29(43-35(48)51-23-25-12-5-2-6-13-25)32(46)42-30(22-24-10-3-1-4-11-24)33(47)41-28(15-9-21-39-34(37)38)31(45)40-26-16-18-27(19-17-26)44(49)50;;/h1-6,10-13,16-19,28-30H,7-9,14-15,20-23,36H2,(H,40,45)(H,41,47)(H,42,46)(H,43,48)(H4,37,38,39);2*1H
• InChIKey: LNMZOVAFWZKLKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-(5-amino-1-{[1-({4-carbamimidamido-1-[(4-nitrophenyl)carbamoyl]butyl}carbamoyl)-2-phenylethyl]carbamoyl}pentyl)carbamate dihydrochloride
• IUPAC Traditional name: benzyl N-(5-amino-1-{[1-({4-carbamimidamido-1-[(4-nitrophenyl)carbamoyl]butyl}carbamoyl)-2-phenylethyl]carbamoyl}pentyl)carbamate dihydrochloride
• Synonyms: Z-Lys-Phe-Arg-pNA; FACTOR XIIa SUBSTRATE DIHYDROCHLORIDE

Database IDs

• CAS Number: 88467-45-2
• PubChem SID: 162087281
• PubChem CID: 44134712

CALCULATED PROPERTIES

• Acid pKa: 11.562812
• H Acceptors: 10
• H Donor: 8
• LogD (pH = 5.5): -2.9400313
• LogD (pH = 7.4): -2.514326
• Log P: 2.000435
• Molar Refractivity: 201.7311 cm^3
• Polarizability: 72.78404 Å^3
• Polar Surface Area: 259.37 Å^2
• Rotatable Bonds: 21
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: -20°C, Desiccate, Protect from light

Product Information

• Purity: >95%

DETAILS

MP Biomedicals - 02195963

Dihydrochloride
Purity: >95%
Specific substrate for the quantitative determination of factor β-XIIa.