N-{4-[(2S)-2-acetamido-3-(1H-imidazol-4-yl)propanamido]phenyl}pentanamide

• ChemBase ID: 830432
• Molecular Formular: C19H25N5O3
• Molecular Mass: 371.4335
• Monoisotopic Mass: 371.19573969
• SMILES: C(=O)([C@@H](NC(=O)C)Cc1nc[nH]c1)Nc1ccc(NC(=O)CCCC)cc1
• Canonical SMILES: CCCCC(=O)Nc1ccc(cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)C
• InChI: InChI=1S/C19H25N5O3/c1-3-4-5-18(26)23-14-6-8-15(9-7-14)24-19(27)17(22-13(2)25)10-16-11-20-12-21-16/h6-9,11-12,17H,3-5,10H2,1-2H3,(H,20,21)(H,22,25)(H,23,26)(H,24,27)/t17-/m0/s1
• InChIKey: HXCBRIZLVBSMNO-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.07292
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 0.28719622
• LogD (pH = 7.4): 1.0192204
• Log P: 1.0695004
• Molar Refractivity: 103.9063 cm^3
• Polarizability: 38.77954 Å^3
• Polar Surface Area: 115.98 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 0.14
• LOG S: -3.34
• Polar Surface Area: 115.98 Å^2
• Rotatable Bonds: 9