(2S)-3-(1H-imidazol-4-yl)-2-{[4-methyl-3-(2-oxoimidazolidin-1-yl)phenyl]formamido}propanamide

• ChemBase ID: 513527
• Molecular Formular: C17H20N6O3
• Molecular Mass: 356.3791
• Monoisotopic Mass: 356.15968853
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N[C@H](C(=O)N)Cc2nc[nH]c2)ccc1C
• Canonical SMILES: NC(=O)[C@@H](NC(=O)c1ccc(c(c1)N1CCNC1=O)C)Cc1c[nH]cn1
• InChI: InChI=1S/C17H20N6O3/c1-10-2-3-11(6-14(10)23-5-4-20-17(23)26)16(25)22-13(15(18)24)7-12-8-19-9-21-12/h2-3,6,8-9,13H,4-5,7H2,1H3,(H2,18,24)(H,19,21)(H,20,26)(H,22,25)/t13-/m0/s1
• InChIKey: GXNDTFLNNULDCN-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(1H-imidazol-4-yl)-2-{[4-methyl-3-(2-oxoimidazolidin-1-yl)phenyl]formamido}propanamide
• IUPAC Traditional name: (2S)-3-(1H-imidazol-4-yl)-2-{[4-methyl-3-(2-oxoimidazolidin-1-yl)phenyl]formamido}propanamide
• Synonyms: N-[4-methyl-3-(2-oxo-1-imidazolidinyl)benzoyl]-L-histidinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.082058
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -1.5934551
• LogD (pH = 7.4): -0.86142147
• Log P: -0.8111497
• Molar Refractivity: 94.0543 cm^3
• Polarizability: 35.27654 Å^3
• Polar Surface Area: 133.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: -1.36
• LOG S: -1.95
• Polar Surface Area: 133.21 Å^2
• Rotatable Bonds: 6