(2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-N-(1-benzothiophen-2-ylmethyl)-N-methyl-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide

• ChemBase ID: 330337
• Molecular Formular: C30H30N4OS2
• Molecular Mass: 526.7154
• Monoisotopic Mass: 526.1861036
• SMILES: c1(nc2c([nH]1)cccc2)S[C@@H]1C[C@H](N(C1)Cc1cc(ccc1)C)C(=O)N(Cc1sc2c(c1)cccc2)C
• Canonical SMILES: Cc1cccc(c1)CN1C[C@@H](C[C@H]1C(=O)N(Cc1cc2c(s1)cccc2)C)Sc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C30H30N4OS2/c1-20-8-7-9-21(14-20)17-34-19-24(37-30-31-25-11-4-5-12-26(25)32-30)16-27(34)29(35)33(2)18-23-15-22-10-3-6-13-28(22)36-23/h3-15,24,27H,16-19H2,1-2H3,(H,31,32)/t24-,27+/m1/s1
• InChIKey: PBIWPKFAAXKTDX-SQHAQQRYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.435766
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.427762
• LogD (pH = 7.4): 6.122546
• Log P: 6.5544887
• Molar Refractivity: 152.7979 cm^3
• Polarizability: 61.63435 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: 7.02
• LOG S: -7.14
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 7