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

• ChemBase ID: 373596
• Molecular Formular: C25H30N4O5
• Molecular Mass: 466.5295
• Monoisotopic Mass: 466.22162008
• SMILES: c1(C(=O)N[C@H](C(=O)OC)C(C)C)c2c(ncn2CCc2ccccc2)cc(c1)NC(=O)COC
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)N[C@H](C(=O)OC)C(C)C)CCc1ccccc1
• InChI: InChI=1S/C25H30N4O5/c1-16(2)22(25(32)34-4)28-24(31)19-12-18(27-21(30)14-33-3)13-20-23(19)29(15-26-20)11-10-17-8-6-5-7-9-17/h5-9,12-13,15-16,22H,10-11,14H2,1-4H3,(H,27,30)(H,28,31)/t22-/m0/s1
• InChIKey: JEABSQCERVCMNH-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-{[5-(2-methoxyacetamido)-1-(2-phenylethyl)-1H-1,3-benzodiazol-7-yl]formamido}-3-methylbutanoate
• IUPAC Traditional name: methyl (2S)-2-{[6-(2-methoxyacetamido)-3-(2-phenylethyl)-1,3-benzodiazol-4-yl]formamido}-3-methylbutanoate
• Synonyms: methyl N-{[5-[(methoxyacetyl)amino]-1-(2-phenylethyl)-1H-benzimidazol-7-yl]carbonyl}-L-valinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.372268
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.6456041
• LogD (pH = 7.4): 2.7133946
• Log P: 2.7143564
• Molar Refractivity: 128.8675 cm^3
• Polarizability: 49.83809 Å^3
• Polar Surface Area: 111.55 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 3.71
• LOG S: -5.5
• Polar Surface Area: 111.55 Å^2
• Rotatable Bonds: 8