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

• ChemBase ID: 388237
• Molecular Formular: C26H23FN4O4
• Molecular Mass: 474.4836232
• Monoisotopic Mass: 474.17033346
• SMILES: n1(c2c(nc1)cc(C(=O)N[C@H](C(=O)OC)c1ccccc1)cc2NC(=O)C)Cc1ccc(F)cc1
• Canonical SMILES: COC(=O)[C@H](c1ccccc1)NC(=O)c1cc(NC(=O)C)c2c(c1)ncn2Cc1ccc(cc1)F
• InChI: InChI=1S/C26H23FN4O4/c1-16(32)29-22-13-19(25(33)30-23(26(34)35-2)18-6-4-3-5-7-18)12-21-24(22)31(15-28-21)14-17-8-10-20(27)11-9-17/h3-13,15,23H,14H2,1-2H3,(H,29,32)(H,30,33)/t23-/m0/s1
• InChIKey: ZCMOQUBQMAROAV-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-({7-acetamido-1-[(4-fluorophenyl)methyl]-1H-1,3-benzodiazol-5-yl}formamido)-2-phenylacetate
• IUPAC Traditional name: methyl (2S)-2-({7-acetamido-1-[(4-fluorophenyl)methyl]-1,3-benzodiazol-5-yl}formamido)-2-phenylacetate
• Synonyms: methyl (2S)-({[7-(acetylamino)-1-(4-fluorobenzyl)-1H-benzimidazol-5-yl]carbonyl}amino)(phenyl)acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.440611
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.1417472
• LogD (pH = 7.4): 3.2215366
• Log P: 3.2226887
• Molar Refractivity: 128.7439 cm^3
• Polarizability: 49.26354 Å^3
• Polar Surface Area: 102.32 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 4.08
• LOG S: -7.37
• Polar Surface Area: 102.32 Å^2
• Rotatable Bonds: 7