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

• ChemBase ID: 364861
• Molecular Formular: C23H27N5O4
• Molecular Mass: 437.49158
• Monoisotopic Mass: 437.20630437
• SMILES: n1c2c(c(NC(=O)C)cc(C(=O)N[C@H](C(=O)OC)C(C)C)c2)n(c1)CCc1ncccc1
• Canonical SMILES: COC(=O)[C@H](C(C)C)NC(=O)c1cc(NC(=O)C)c2c(c1)ncn2CCc1ccccn1
• InChI: InChI=1S/C23H27N5O4/c1-14(2)20(23(31)32-4)27-22(30)16-11-18-21(19(12-16)26-15(3)29)28(13-25-18)10-8-17-7-5-6-9-24-17/h5-7,9,11-14,20H,8,10H2,1-4H3,(H,26,29)(H,27,30)/t20-/m0/s1
• InChIKey: NIRDNUNXWNYPGU-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-({7-acetamido-1-[2-(pyridin-2-yl)ethyl]-1H-1,3-benzodiazol-5-yl}formamido)-3-methylbutanoate
• IUPAC Traditional name: methyl (2S)-2-({7-acetamido-1-[2-(pyridin-2-yl)ethyl]-1,3-benzodiazol-5-yl}formamido)-3-methylbutanoate
• Synonyms: methyl N-({7-(acetylamino)-1-[2-(2-pyridinyl)ethyl]-1H-benzimidazol-5-yl}carbonyl)-L-valinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.443893
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3749175
• LogD (pH = 7.4): 1.6952602
• Log P: 1.700629
• Molar Refractivity: 119.6794 cm^3
• Polarizability: 46.408157 Å^3
• Polar Surface Area: 115.21 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.56
• LOG S: -5.29
• Polar Surface Area: 115.21 Å^2
• Rotatable Bonds: 7