(2S)-2,6-diamino-N-{[(2-benzoyl-4-chlorophenyl)(methyl)carbamoyl]methyl}hexanamide

• ChemBase ID: 125986
• Molecular Formular: C22H27ClN4O3
• Molecular Mass: 430.92778
• Monoisotopic Mass: 430.17716842
• SMILES: Clc1cc(c(N(C(=O)CNC(=O)[C@@H](N)CCCCN)C)cc1)C(=O)c1ccccc1
• Canonical SMILES: NCCCC[C@@H](C(=O)NCC(=O)N(c1ccc(cc1C(=O)c1ccccc1)Cl)C)N
• InChI: InChI=1S/C22H27ClN4O3/c1-27(20(28)14-26-22(30)18(25)9-5-6-12-24)19-11-10-16(23)13-17(19)21(29)15-7-3-2-4-8-15/h2-4,7-8,10-11,13,18H,5-6,9,12,14,24-25H2,1H3,(H,26,30)/t18-/m0/s1
• InChIKey: LTKOVYBBGBGKTA-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2,6-diamino-N-{[(2-benzoyl-4-chlorophenyl)(methyl)carbamoyl]methyl}hexanamide
• IUPAC Traditional name: avizafone
• Synonyms: Avizafone

Database IDs

• CAS Number: 65617-86-9
• PubChem SID: 162220329
• PubChem CID: 71968
• Chemspider ID: 64974
• Unique Ingredient Identifier: 65NK71K78P
• Wikipedia Title: Avizafone

CALCULATED PROPERTIES

• Acid pKa: 11.896843
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.8204424
• LogD (pH = 7.4): -1.7054318
• Log P: 1.4321175
• Molar Refractivity: 117.3865 cm^3
• Polarizability: 45.87839 Å^3
• Polar Surface Area: 118.52 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Admin Routes: Intramuscular injection