methyl (2S)-1-(5-benzamido-1-cyclopentyl-1H-1,3-benzodiazole-7-carbonyl)pyrrolidine-2-carboxylate

• ChemBase ID: 652325
• Molecular Formular: C26H28N4O4
• Molecular Mass: 460.52492
• Monoisotopic Mass: 460.2110554
• SMILES: c1(C(=O)N2[C@H](C(=O)OC)CCC2)c2n(cnc2cc(NC(=O)c2ccccc2)c1)C1CCCC1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)c1cc(NC(=O)c2ccccc2)cc2c1n(cn2)C1CCCC1
• InChI: InChI=1S/C26H28N4O4/c1-34-26(33)22-12-7-13-29(22)25(32)20-14-18(28-24(31)17-8-3-2-4-9-17)15-21-23(20)30(16-27-21)19-10-5-6-11-19/h2-4,8-9,14-16,19,22H,5-7,10-13H2,1H3,(H,28,31)/t22-/m0/s1
• InChIKey: BCIRQGIJQFPLSO-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-1-(5-benzamido-1-cyclopentyl-1H-1,3-benzodiazole-7-carbonyl)pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S)-1-(6-benzamido-3-cyclopentyl-1,3-benzodiazole-4-carbonyl)pyrrolidine-2-carboxylate
• Synonyms: methyl 1-{[5-(benzoylamino)-1-cyclopentyl-1H-benzimidazol-7-yl]carbonyl}-L-prolinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.608383
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4070528
• LogD (pH = 7.4): 3.468528
• Log P: 3.4693904
• Molar Refractivity: 128.8237 cm^3
• Polarizability: 49.576145 Å^3
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.84
• LOG S: -6.58
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 5