acetic acid benzyl N-[(1S)-1-[({[(1S)-4-carbamimidamido-1-[(4-nitrophenyl)carbamoyl]butyl]carbamoyl}methyl)carbamoyl]-2-methylpropyl]carbamate

• ChemBase ID: 155363
• Molecular Formular: C29H40N8O9
• Molecular Mass: 644.6761
• Monoisotopic Mass: 644.2918249
• SMILES: CC(C)[C@@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)Nc1ccc(cc1)[N+](=O)[O-])NC(=O)OCc1ccccc1.CC(=O)O
• Canonical SMILES: NC(=N)NCCC[C@@H](C(=O)Nc1ccc(cc1)[N+](=O)[O-])NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)OCc1ccccc1.CC(=O)O
• InChI: InChI=1S/C27H36N8O7.C2H4O2/c1-17(2)23(34-27(39)42-16-18-7-4-3-5-8-18)25(38)31-15-22(36)33-21(9-6-14-30-26(28)29)24(37)32-19-10-12-20(13-11-19)35(40)41;1-2(3)4/h3-5,7-8,10-13,17,21,23H,6,9,14-16H2,1-2H3,(H,31,38)(H,32,37)(H,33,36)(H,34,39)(H4,28,29,30);1H3,(H,3,4)/t21-,23-;/m0./s1
• InChIKey: OOVPFYDKQBSPHP-IUQUCOCYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: acetic acid benzyl N-[(1S)-1-[({[(1S)-4-carbamimidamido-1-[(4-nitrophenyl)carbamoyl]butyl]carbamoyl}methyl)carbamoyl]-2-methylpropyl]carbamate
• IUPAC Traditional name: acetic acid benzyl N-[(1S)-1-[({[(1S)-4-carbamimidamido-1-[(4-nitrophenyl)carbamoyl]butyl]carbamoyl}methyl)carbamoyl]-2-methylpropyl]carbamate
• Synonyms: Z-Val-Gly-Arg p-nitroanilide acetate salt

Database IDs

• CAS Number: 86170-43-6
• EC Number: 289-197-4
• MDL Number: MFCD00155556
• PubChem SID: 162249501
• PubChem CID: 67711363

CALCULATED PROPERTIES

• Acid pKa: 12.075957
• H Acceptors: 9
• H Donor: 7
• LogD (pH = 5.5): -1.1217501
• LogD (pH = 7.4): -1.1162673
• Log P: 0.80818254
• Molar Refractivity: 164.3016 cm^3
• Polarizability: 58.05919 Å^3
• Polar Surface Area: 233.35 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: -
• Storage Temperature: -20°C

Product Information

• Empirical Formula (Hill Notation): C27H36N8O7