5-carbamimidamido-2-{2-[3-methyl-2-(phenylformamido)butanamido]acetamido}-N-(4-nitrophenyl)pentanamide hydrochloride

• ChemBase ID: 133262
• Molecular Formular: C26H35ClN8O6
• Molecular Mass: 591.0591
• Monoisotopic Mass: 590.23680856
• SMILES: CC(C)C(C(=O)NCC(=O)NC(CCCNC(=N)N)C(=O)Nc1ccc(cc1)[N+](=O)[O-])NC(=O)c1ccccc1.Cl
• Canonical SMILES: O=C(NC(C(=O)Nc1ccc(cc1)[N+](=O)[O-])CCCNC(=N)N)CNC(=O)C(C(C)C)NC(=O)c1ccccc1.Cl
• InChI: InChI=1S/C26H34N8O6.ClH/c1-16(2)22(33-23(36)17-7-4-3-5-8-17)25(38)30-15-21(35)32-20(9-6-14-29-26(27)28)24(37)31-18-10-12-19(13-11-18)34(39)40;/h3-5,7-8,10-13,16,20,22H,6,9,14-15H2,1-2H3,(H,30,38)(H,31,37)(H,32,35)(H,33,36)(H4,27,28,29);1H
• InChIKey: MLHRHUKHWCVSAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-carbamimidamido-2-{2-[3-methyl-2-(phenylformamido)butanamido]acetamido}-N-(4-nitrophenyl)pentanamide hydrochloride
• IUPAC Traditional name: 5-carbamimidamido-2-{2-[3-methyl-2-(phenylformamido)butanamido]acetamido}-N-(4-nitrophenyl)pentanamide hydrochloride
• Synonyms: N-Benzoyl-Val-Gly-Arg p-nitroanilide hydrochloride

Database IDs

• CAS Number: 64815-80-1
• MDL Number: MFCD00058055
• PubChem SID: 24891700; 162227539
• PubChem CID: 16219023

CALCULATED PROPERTIES

• Acid pKa: 12.084063
• H Acceptors: 9
• H Donor: 7
• LogD (pH = 5.5): -1.6113396
• LogD (pH = 7.4): -1.6058103
• Log P: 0.32714587
• Molar Refractivity: 158.7359 cm^3
• Polarizability: 55.29224 Å^3
• Polar Surface Area: 224.12 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C