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

• ChemBase ID: 443265
• Molecular Formular: C27H30N4OS2
• Molecular Mass: 490.6833
• Monoisotopic Mass: 490.1861036
• SMILES: c1(nc2c([nH]1)cccc2)S[C@@H]1C[C@H](N(C1)C/C(=C/C)/C)C(=O)N(Cc1sc2c(c1)cccc2)C
• Canonical SMILES: C/C=C(/CN1C[C@@H](C[C@H]1C(=O)N(Cc1cc2c(s1)cccc2)C)Sc1nc2c([nH]1)cccc2)\C
• InChI: InChI=1S/C27H30N4OS2/c1-4-18(2)15-31-17-21(34-27-28-22-10-6-7-11-23(22)29-27)14-24(31)26(32)30(3)16-20-13-19-9-5-8-12-25(19)33-20/h4-13,21,24H,14-17H2,1-3H3,(H,28,29)/b18-4+/t21-,24+/m1/s1
• InChIKey: OBLNQISDLMJXJJ-VKVGTGNFSA-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-[(2E)-2-methylbut-2-en-1-yl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-N-(1-benzothiophen-2-ylmethyl)-N-methyl-1-[(2E)-2-methylbut-2-en-1-yl]pyrrolidine-2-carboxamide
• Synonyms: (4R)-4-(1H-benzimidazol-2-ylthio)-N-(1-benzothien-2-ylmethyl)-N-methyl-1-[(2E)-2-methyl-2-buten-1-yl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.435397
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8767717
• LogD (pH = 7.4): 5.4270525
• Log P: 5.67784
• Molar Refractivity: 142.2623 cm^3
• Polarizability: 57.38963 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: 6.56
• LOG S: -6.71
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 7