2-(2-amino-3-methylbutanamido)-N-{4-carbamimidamido-1-[(4-nitrophenyl)carbamoyl]butyl}-4-methylpentanamide; acetic acid

• ChemBase ID: 105050
• Molecular Formular: C25H42N8O7
• Molecular Mass: 566.65038
• Monoisotopic Mass: 566.31764572
• SMILES: CC(C)CC(NC(=O)C(N)C(C)C)C(=O)NC(CCCNC(=N)N)C(=O)Nc1ccc(cc1)[N+](=O)[O-].CC(=O)O
• Canonical SMILES: CC(CC(C(=O)NC(C(=O)Nc1ccc(cc1)[N+](=O)[O-])CCCNC(=N)N)NC(=O)C(C(C)C)N)C.CC(=O)O
• InChI: InChI=1S/C23H38N8O5.C2H4O2/c1-13(2)12-18(30-22(34)19(24)14(3)4)21(33)29-17(6-5-11-27-23(25)26)20(32)28-15-7-9-16(10-8-15)31(35)36;1-2(3)4/h7-10,13-14,17-19H,5-6,11-12,24H2,1-4H3,(H,28,32)(H,29,33)(H,30,34)(H4,25,26,27);1H3,(H,3,4)
• InChIKey: MBSRKKXVZCDQSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-amino-3-methylbutanamido)-N-{4-carbamimidamido-1-[(4-nitrophenyl)carbamoyl]butyl}-4-methylpentanamide; acetic acid
• IUPAC Traditional name: 2-(2-amino-3-methylbutanamido)-N-{4-carbamimidamido-1-[(4-nitrophenyl)carbamoyl]butyl}-4-methylpentanamide; acetic acid
• Synonyms: DL-VAL-LEU-ARG p-NITROANILIDE

Database IDs

• CAS Number: 117961-23-6
• PubChem SID: 162092164
• PubChem CID: 44134996

CALCULATED PROPERTIES

• Acid pKa: 11.616857
• H Acceptors: 9
• H Donor: 7
• LogD (pH = 5.5): -4.0059056
• LogD (pH = 7.4): -2.3295343
• Log P: 0.49905723
• Molar Refractivity: 146.7891 cm^3
• Polarizability: 51.72303 Å^3
• Polar Surface Area: 221.04 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 02158278

Acetate Salt