2-(6-{[(benzyloxy)carbonyl]amino}-2-{2-[(5-oxopyrrolidin-2-yl)formamido]acetamido}hexanamido)-5-(1-nitrocarbamimidamido)pentanoic acid

• ChemBase ID: 185103
• Molecular Formular: C27H39N9O10
• Molecular Mass: 649.65286
• Monoisotopic Mass: 649.28198849
• SMILES: [N+](=O)(NC(=N)NCCCC(NC(=O)C(NC(=O)CNC(=O)C1NC(=O)CC1)CCCCNC(=O)OCc1ccccc1)C(=O)O)[O-]
• Canonical SMILES: O=C(NC(C(=O)NC(C(=O)O)CCCNC(=N)N[N+](=O)[O-])CCCCNC(=O)OCc1ccccc1)CNC(=O)C1CCC(=O)N1
• InChI: InChI=1S/C27H39N9O10/c28-26(35-36(44)45)29-14-6-10-20(25(41)42)34-24(40)18(33-22(38)15-31-23(39)19-11-12-21(37)32-19)9-4-5-13-30-27(43)46-16-17-7-2-1-3-8-17/h1-3,7-8,18-20H,4-6,9-16H2,(H,30,43)(H,31,39)(H,32,37)(H,33,38)(H,34,40)(H,41,42)(H3,28,29,35)
• InChIKey: JBZJGEFLKYHISA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-{[(benzyloxy)carbonyl]amino}-2-{2-[(5-oxopyrrolidin-2-yl)formamido]acetamido}hexanamido)-5-(1-nitrocarbamimidamido)pentanoic acid
• IUPAC Traditional name: 2-(6-{[(benzyloxy)carbonyl]amino}-2-{2-[(5-oxopyrrolidin-2-yl)formamido]acetamido}hexanamido)-5-(1-nitrocarbamimidamido)pentanoic acid

Database IDs

• PubChem SID: 164241013
• PubChem CID: 44662273

CALCULATED PROPERTIES

• Acid pKa: 3.6624506
• H Acceptors: 12
• H Donor: 9
• LogD (pH = 5.5): -3.2231457
• LogD (pH = 7.4): -4.471924
• Log P: -3.1398153
• Molar Refractivity: 168.8904 cm^3
• Polarizability: 60.735813 Å^3
• Polar Surface Area: 285.76 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds