1-[2-[5-[4-[2-[2-[2-(2,3-dimethylbutanoyl)-7-thia-2-azabicyclo[4.1.0]heptan-6-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethyl-2-methylsulfanylbutan-1-one

C40H48N6O2S2 — CID 91404551

About 1-[2-[5-[4-[2-[2-[2-(2,3-dimethylbutanoyl)-7-thia-2-azabicyclo[4.1.0]heptan-6-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-[2-(2,3-dimethylbutanoyl)-7-thia-2-azabicyclo[4.1.0]heptan-6-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethyl-2-methylsulfanylbutan-1-one (PubChem CID 91404551) has the molecular formula C40H48N6O2S2 and a molecular weight of 709.00 g/mol. Its IUPAC name is 1-[2-[5-[4-[2-[2-[2-(2,3-dimethylbutanoyl)-7-thia-2-azabicyclo[4.1.0]heptan-6-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-[2-(2,3-dimethylbutanoyl)-7-thia-2-azabicyclo[4.1.0]heptan-6-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethyl-2-methylsulfanylbutan-1-one
• PubChem CID: 91404551
• Molecular Formula: C40H48N6O2S2
• Molecular Weight: 709.00 g/mol
• Exact Mass: 708.33
• IUPAC Name: 1-[2-[5-[4-[2-[2-[2-(2,3-dimethylbutanoyl)-7-thia-2-azabicyclo[4.1.0]heptan-6-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(C56CCCN(C(=O)C(C)C(C)C)C5S6)[nH]c4c3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C40H48N6O2S2/c1-24(2)26(5)35(47)46-21-9-19-40(38(46)50-40)36-43-30-18-15-28(22-31(30)44-36)12-11-27-13-16-29(17-14-27)32-23-41-34(42-32)33-10-8-20-45(33)37(48)39(6,49-7)25(3)4/h13-18,22-26,33,38H,8-10,19-21H2,1-7H3,(H,41,42)(H,43,44)
• InChIKey: SETRPJSEPMTYFN-UHFFFAOYSA-N
• XLogP: 7.98
• TPSA: 97.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.00
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-[4-[2-[2-[2-(2,3-dimethylbutanoyl)-7-thia-2-azabicyclo[4.1.0]heptan-6-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-[2-(2,3-dimethylbutanoyl)-7-thia-2-azabicyclo[4.1.0]heptan-6-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethyl-2-methylsulfanylbutan-1-one (CID 91404551) is 1-[2-[5-[4-[2-[2-[2-(2,3-dimethylbutanoyl)-7-thia-2-azabicyclo[4.1.0]heptan-6-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-[2-(2,3-dimethylbutanoyl)-7-thia-2-azabicyclo[4.1.0]heptan-6-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-[2-(2,3-dimethylbutanoyl)-7-thia-2-azabicyclo[4.1.0]heptan-6-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(C56CCCN(C(=O)C(C)C(C)C)C5S6)[nH]c4c3)cc2)[nH]1)C(C)C.

What is the InChIKey of 1-[2-[5-[4-[2-[2-[2-(2,3-dimethylbutanoyl)-7-thia-2-azabicyclo[4.1.0]heptan-6-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethyl-2-methylsulfanylbutan-1-one?

The InChIKey is SETRPJSEPMTYFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48N6O2S2/c1-24(2)26(5)35(47)46-21-9-19-40(38(46)50-40)36-43-30-18-15-28(22-31(30)44-36)12-11-27-13-16-29(17-14-27)32-23-41-34(42-32)33-10-8-20-45(33)37(48)39(6,49-7)25(3)4/h13-18,22-26,33,38H,8-10,19-21H2,1-7H3,(H,41,42)(H,43,44).

What are the key properties of 1-[2-[5-[4-[2-[2-[2-(2,3-dimethylbutanoyl)-7-thia-2-azabicyclo[4.1.0]heptan-6-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-[2-(2,3-dimethylbutanoyl)-7-thia-2-azabicyclo[4.1.0]heptan-6-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 709.00 g/mol, XLogP of 7.98, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[5-[4-[2-[2-[2-(2,3-dimethylbutanoyl)-7-thia-2-azabicyclo[4.1.0]heptan-6-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 91404551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).