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

• ChemBase ID: 389127
• Molecular Formular: C28H27N5OS2
• Molecular Mass: 513.67688
• Monoisotopic Mass: 513.16570251
• SMILES: c1(nc2c([nH]1)cccc2)S[C@@H]1C[C@H](N(C1)Cc1ncccc1)C(=O)N(Cc1sc2c(c1)cccc2)C
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1Cc1ccccn1)Sc1nc2c([nH]1)cccc2)N(Cc1cc2c(s1)cccc2)C
• InChI: InChI=1S/C28H27N5OS2/c1-32(17-21-14-19-8-2-5-12-26(19)35-21)27(34)25-15-22(18-33(25)16-20-9-6-7-13-29-20)36-28-30-23-10-3-4-11-24(23)31-28/h2-14,22,25H,15-18H2,1H3,(H,30,31)/t22-,25+/m1/s1
• InChIKey: YWBGGCGBJHDFGB-RDGATRHJSA-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-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-N-(1-benzothiophen-2-ylmethyl)-N-methyl-1-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
• Synonyms: (4R)-4-(1H-benzimidazol-2-ylthio)-N-(1-benzothien-2-ylmethyl)-N-methyl-1-(2-pyridinylmethyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.435109
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.121672
• LogD (pH = 7.4): 4.8782077
• Log P: 4.9048667
• Molar Refractivity: 145.0776 cm^3
• Polarizability: 58.941013 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 5.02
• LOG S: -6.28
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 7