1-[2-[5-[4-[2-[2-[4-hydroxy-1-(1-hydroxy-2,3-dimethylbutyl)-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethyl-2-methylsulfanylbutan-1-one

C40H52N6O3S — CID 91043473

About 1-[2-[5-[4-[2-[2-[4-hydroxy-1-(1-hydroxy-2,3-dimethylbutyl)-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethyl-2-methylsulfanylbutan-1-one

1-[2-[5-[4-[2-[2-[4-hydroxy-1-(1-hydroxy-2,3-dimethylbutyl)-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethyl-2-methylsulfanylbutan-1-one (PubChem CID 91043473) has the molecular formula C40H52N6O3S and a molecular weight of 696.96 g/mol. Its IUPAC name is 1-[2-[5-[4-[2-[2-[4-hydroxy-1-(1-hydroxy-2,3-dimethylbutyl)-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethyl-2-methylsulfanylbutan-1-one.

Molecular Properties

• Compound Name: 1-[2-[5-[4-[2-[2-[4-hydroxy-1-(1-hydroxy-2,3-dimethylbutyl)-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethyl-2-methylsulfanylbutan-1-one
• PubChem CID: 91043473
• Molecular Formula: C40H52N6O3S
• Molecular Weight: 696.96 g/mol
• Exact Mass: 696.38
• IUPAC Name: 1-[2-[5-[4-[2-[2-[4-hydroxy-1-(1-hydroxy-2,3-dimethylbutyl)-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethyl-2-methylsulfanylbutan-1-one
• SMILES: CSC(C)(C(=O)N1CCCC1c1ncc(-c2ccc(C#Cc3ccc4nc(C5CC(C)(O)CN5C(O)C(C)C(C)C)[nH]c4c3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C40H52N6O3S/c1-24(2)26(5)37(47)46-23-39(6,49)21-34(46)36-42-30-18-15-28(20-31(30)43-36)12-11-27-13-16-29(17-14-27)32-22-41-35(44-32)33-10-9-19-45(33)38(48)40(7,50-8)25(3)4/h13-18,20,22,24-26,33-34,37,47,49H,9-10,19,21,23H2,1-8H3,(H,41,44)(H,42,43)
• InChIKey: QFAVMWQKGPWXAU-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 121.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.96
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-[4-[2-[2-[4-hydroxy-1-(1-hydroxy-2,3-dimethylbutyl)-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethyl-2-methylsulfanylbutan-1-one?

The IUPAC name of 1-[2-[5-[4-[2-[2-[4-hydroxy-1-(1-hydroxy-2,3-dimethylbutyl)-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethyl-2-methylsulfanylbutan-1-one (CID 91043473) is 1-[2-[5-[4-[2-[2-[4-hydroxy-1-(1-hydroxy-2,3-dimethylbutyl)-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethyl-2-methylsulfanylbutan-1-one.

What is the SMILES notation for 1-[2-[5-[4-[2-[2-[4-hydroxy-1-(1-hydroxy-2,3-dimethylbutyl)-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethyl-2-methylsulfanylbutan-1-one?

The canonical SMILES for 1-[2-[5-[4-[2-[2-[4-hydroxy-1-(1-hydroxy-2,3-dimethylbutyl)-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethyl-2-methylsulfanylbutan-1-one is CSC(C)(C(=O)N1CCCC1c1ncc(-c2ccc(C#Cc3ccc4nc(C5CC(C)(O)CN5C(O)C(C)C(C)C)[nH]c4c3)cc2)[nH]1)C(C)C.

What is the InChIKey of 1-[2-[5-[4-[2-[2-[4-hydroxy-1-(1-hydroxy-2,3-dimethylbutyl)-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethyl-2-methylsulfanylbutan-1-one?

The InChIKey is QFAVMWQKGPWXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H52N6O3S/c1-24(2)26(5)37(47)46-23-39(6,49)21-34(46)36-42-30-18-15-28(20-31(30)43-36)12-11-27-13-16-29(17-14-27)32-22-41-35(44-32)33-10-9-19-45(33)38(48)40(7,50-8)25(3)4/h13-18,20,22,24-26,33-34,37,47,49H,9-10,19,21,23H2,1-8H3,(H,41,44)(H,42,43).

What are the key properties of 1-[2-[5-[4-[2-[2-[4-hydroxy-1-(1-hydroxy-2,3-dimethylbutyl)-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethyl-2-methylsulfanylbutan-1-one?

1-[2-[5-[4-[2-[2-[4-hydroxy-1-(1-hydroxy-2,3-dimethylbutyl)-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethyl-2-methylsulfanylbutan-1-one has a molecular weight of 696.96 g/mol, XLogP of 6.90, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[5-[4-[2-[2-[4-hydroxy-1-(1-hydroxy-2,3-dimethylbutyl)-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethyl-2-methylsulfanylbutan-1-one is sourced from PubChem (CID 91043473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).