(2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-N-(1-benzothiophen-2-ylmethyl)-1-benzyl-N-methylpyrrolidine-2-carboxamide

• ChemBase ID: 564899
• Molecular Formular: C29H28N4OS2
• Molecular Mass: 512.68882
• Monoisotopic Mass: 512.17045354
• SMILES: c1(nc2c([nH]1)cccc2)S[C@@H]1C[C@H](N(C1)Cc1ccccc1)C(=O)N(Cc1sc2c(c1)cccc2)C
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1Cc1ccccc1)Sc1nc2c([nH]1)cccc2)N(Cc1cc2c(s1)cccc2)C
• InChI: InChI=1S/C29H28N4OS2/c1-32(18-22-15-21-11-5-8-14-27(21)35-22)28(34)26-16-23(19-33(26)17-20-9-3-2-4-10-20)36-29-30-24-12-6-7-13-25(24)31-29/h2-15,23,26H,16-19H2,1H3,(H,30,31)/t23-,26+/m1/s1
• InChIKey: DJSLHQJACHZONN-BVAGGSTKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-N-(1-benzothiophen-2-ylmethyl)-1-benzyl-N-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-N-(1-benzothiophen-2-ylmethyl)-1-benzyl-N-methylpyrrolidine-2-carboxamide
• Synonyms: (4R)-4-(1H-benzimidazol-2-ylthio)-N-(1-benzothien-2-ylmethyl)-1-benzyl-N-methyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.4356
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.0300364
• LogD (pH = 7.4): 5.6812396
• Log P: 6.0410676
• Molar Refractivity: 147.7567 cm^3
• Polarizability: 59.868214 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 6.52
• LOG S: -6.85
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 7