(2S)-2-{[5-(2-methoxyacetamido)-1-(2-phenylethyl)-1H-1,3-benzodiazol-7-yl]formamido}propanamide

• ChemBase ID: 347658
• Molecular Formular: C22H25N5O4
• Molecular Mass: 423.465
• Monoisotopic Mass: 423.19065431
• SMILES: c1(C(=O)N[C@H](C(=O)N)C)c2c(ncn2CCc2ccccc2)cc(c1)NC(=O)COC
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)N[C@H](C(=O)N)C)CCc1ccccc1
• InChI: InChI=1S/C22H25N5O4/c1-14(21(23)29)25-22(30)17-10-16(26-19(28)12-31-2)11-18-20(17)27(13-24-18)9-8-15-6-4-3-5-7-15/h3-7,10-11,13-14H,8-9,12H2,1-2H3,(H2,23,29)(H,25,30)(H,26,28)/t14-/m0/s1
• InChIKey: APLMCQQHMRSIEB-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[5-(2-methoxyacetamido)-1-(2-phenylethyl)-1H-1,3-benzodiazol-7-yl]formamido}propanamide
• IUPAC Traditional name: (2S)-2-{[6-(2-methoxyacetamido)-3-(2-phenylethyl)-1,3-benzodiazol-4-yl]formamido}propanamide
• Synonyms: N-[(1S)-2-amino-1-methyl-2-oxoethyl]-5-[(methoxyacetyl)amino]-1-(2-phenylethyl)-1H-benzimidazole-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.372064
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.80508816
• LogD (pH = 7.4): 0.8730598
• Log P: 0.8740245
• Molar Refractivity: 116.925 cm^3
• Polarizability: 44.759766 Å^3
• Polar Surface Area: 128.34 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 1.44
• LOG S: -3.05
• Polar Surface Area: 128.34 Å^2
• Rotatable Bonds: 8