1,4-dibenzyl (2R)-2-{2-[(2R)-2-{[(benzyloxy)carbonyl]amino}-5-[(Z)-2-nitrocarbamimidamido]pentanamido]acetamido}butanedioate

• ChemBase ID: 182045
• Molecular Formular: C34H39N7O10
• Molecular Mass: 705.71436
• Monoisotopic Mass: 705.27584048
• SMILES: [N+](=O)(/N=C(\NCCC[C@H](C(=O)NCC(=O)N[C@H](CC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)/N)[O-]
• Canonical SMILES: [O-][N+](=O)/N=C(\NCCC[C@H](C(=O)NCC(=O)N[C@@H](C(=O)OCc1ccccc1)CC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)/N
• InChI: InChI=1S/C34H39N7O10/c35-33(40-41(47)48)36-18-10-17-27(39-34(46)51-23-26-15-8-3-9-16-26)31(44)37-20-29(42)38-28(32(45)50-22-25-13-6-2-7-14-25)19-30(43)49-21-24-11-4-1-5-12-24/h1-9,11-16,27-28H,10,17-23H2,(H,37,44)(H,38,42)(H,39,46)(H3,35,36,40)/t27-,28-/m1/s1
• InChIKey: OHABVXQLZCCZQF-VSGBNLITSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dibenzyl (2R)-2-{2-[(2R)-2-{[(benzyloxy)carbonyl]amino}-5-[(Z)-2-nitrocarbamimidamido]pentanamido]acetamido}butanedioate
• IUPAC Traditional name: 1,4-dibenzyl (2R)-2-{2-[(2R)-2-{[(benzyloxy)carbonyl]amino}-5-[(Z)-2-nitrocarbamimidamido]pentanamido]acetamido}butanedioate

Database IDs

• PubChem SID: 164237955
• PubChem CID: 16395344

CALCULATED PROPERTIES

• Acid pKa: 11.757398
• H Acceptors: 10
• H Donor: 5
• LogD (pH = 5.5): 2.151073
• LogD (pH = 7.4): 2.1510935
• Log P: 2.1511106
• Molar Refractivity: 180.9963 cm^3
• Polarizability: 69.88592 Å^3
• Polar Surface Area: 245.36 Å^2
• Rotatable Bonds: 22
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds