methyl (2S)-2-{[5-(2-methoxyacetamido)-1-methyl-2-(pyridin-4-yl)-1H-1,3-benzodiazol-7-yl]formamido}-2-phenylacetate

• ChemBase ID: 408629
• Molecular Formular: C26H25N5O5
• Molecular Mass: 487.5072
• Monoisotopic Mass: 487.18556893
• SMILES: n1(c(nc2c1c(C(=O)N[C@H](C(=O)OC)c1ccccc1)cc(c2)NC(=O)COC)c1ccncc1)C
• Canonical SMILES: COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)N[C@@H](c1ccccc1)C(=O)OC)C)c1ccncc1
• InChI: InChI=1S/C26H25N5O5/c1-31-23-19(25(33)30-22(26(34)36-3)16-7-5-4-6-8-16)13-18(28-21(32)15-35-2)14-20(23)29-24(31)17-9-11-27-12-10-17/h4-14,22H,15H2,1-3H3,(H,28,32)(H,30,33)/t22-/m0/s1
• InChIKey: MYIJUEPQEUGVBB-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-{[5-(2-methoxyacetamido)-1-methyl-2-(pyridin-4-yl)-1H-1,3-benzodiazol-7-yl]formamido}-2-phenylacetate
• IUPAC Traditional name: methyl (2S)-2-{[6-(2-methoxyacetamido)-3-methyl-2-(pyridin-4-yl)-1,3-benzodiazol-4-yl]formamido}-2-phenylacetate
• Synonyms: methyl (2S)-({[5-[(methoxyacetyl)amino]-1-methyl-2-(4-pyridinyl)-1H-benzimidazol-7-yl]carbonyl}amino)(phenyl)acetate

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: 2.49
• LOG S: -5.92
• Polar Surface Area: 124.44 Å^2
• Rotatable Bonds: 7

JChem

• H Donor: 2
• LogD (pH = 5.5): 1.95332
• LogD (pH = 7.4): 1.9880298
• Log P: 1.9884899
• Molar Refractivity: 143.313 cm^3
• Polarizability: 51.908787 Å^3
• Polar Surface Area: 124.44 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 12.371086
• H Acceptors: 6