methyl (2S)-1-{5-[(dimethylsulfamoyl)amino]-1-methyl-2-(2-methylpropyl)-1H-1,3-benzodiazole-7-carbonyl}pyrrolidine-2-carboxylate

• ChemBase ID: 794161
• Molecular Formular: C21H31N5O5S
• Molecular Mass: 465.56634
• Monoisotopic Mass: 465.20459012
• SMILES: S(=O)(=O)(Nc1cc2nc(n(c2c(C(=O)N2[C@H](C(=O)OC)CCC2)c1)C)CC(C)C)N(C)C
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)c1cc(cc2c1n(C)c(n2)CC(C)C)NS(=O)(=O)N(C)C
• InChI: InChI=1S/C21H31N5O5S/c1-13(2)10-18-22-16-12-14(23-32(29,30)24(3)4)11-15(19(16)25(18)5)20(27)26-9-7-8-17(26)21(28)31-6/h11-13,17,23H,7-10H2,1-6H3/t17-/m0/s1
• InChIKey: PJXHKNHHCQEMNO-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-1-{5-[(dimethylsulfamoyl)amino]-1-methyl-2-(2-methylpropyl)-1H-1,3-benzodiazole-7-carbonyl}pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S)-1-{6-[(dimethylsulfamoyl)amino]-3-methyl-2-(2-methylpropyl)-1,3-benzodiazole-4-carbonyl}pyrrolidine-2-carboxylate
• Synonyms: methyl 1-[(5-{[(dimethylamino)sulfonyl]amino}-2-isobutyl-1-methyl-1H-benzimidazol-7-yl)carbonyl]-L-prolinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.443018
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.51810926
• LogD (pH = 7.4): 0.9290438
• Log P: 0.9424289
• Molar Refractivity: 120.3455 cm^3
• Polarizability: 48.1702 Å^3
• Polar Surface Area: 113.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 2.13
• LOG S: -5.45
• Polar Surface Area: 113.84 Å^2
• Rotatable Bonds: 4