2-[(2S)-2-amino-3-(1H-imidazol-4-yl)propanamido]-N-(2-ethylphenyl)benzamide

• ChemBase ID: 515770
• Molecular Formular: C21H23N5O2
• Molecular Mass: 377.43962
• Monoisotopic Mass: 377.185175
• SMILES: C(=O)(c1c(NC(=O)[C@H](Cc2nc[nH]c2)N)cccc1)Nc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1NC(=O)c1ccccc1NC(=O)[C@H](Cc1nc[nH]c1)N
• InChI: InChI=1S/C21H23N5O2/c1-2-14-7-3-5-9-18(14)25-20(27)16-8-4-6-10-19(16)26-21(28)17(22)11-15-12-23-13-24-15/h3-10,12-13,17H,2,11,22H2,1H3,(H,23,24)(H,25,27)(H,26,28)/t17-/m0/s1
• InChIKey: CBLNDGQMVATQRO-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2S)-2-amino-3-(1H-imidazol-4-yl)propanamido]-N-(2-ethylphenyl)benzamide
• IUPAC Traditional name: 2-[(2S)-2-amino-3-(1H-imidazol-4-yl)propanamido]-N-(2-ethylphenyl)benzamide
• Synonyms: 2-{[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino}-N-(2-ethylphenyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.958122
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -0.20892866
• LogD (pH = 7.4): 1.8979458
• Log P: 2.4731452
• Molar Refractivity: 110.9463 cm^3
• Polarizability: 41.1974 Å^3
• Polar Surface Area: 112.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 0.84
• LOG S: -2.67
• Polar Surface Area: 112.9 Å^2
• Rotatable Bonds: 7