1-[2-[5-[4-[2-[2-[1-[1-(2,3-dimethylbutanoyl)-2-methylpyrrolidin-2-yl]ethyl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-hydroxy-2,4-dimethylpentan-1-one

C42H54N6O3 — CID 91211160

About 1-[2-[5-[4-[2-[2-[1-[1-(2,3-dimethylbutanoyl)-2-methylpyrrolidin-2-yl]ethyl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-hydroxy-2,4-dimethylpentan-1-one

1-[2-[5-[4-[2-[2-[1-[1-(2,3-dimethylbutanoyl)-2-methylpyrrolidin-2-yl]ethyl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-hydroxy-2,4-dimethylpentan-1-one (PubChem CID 91211160) has the molecular formula C42H54N6O3 and a molecular weight of 690.93 g/mol. Its IUPAC name is 1-[2-[5-[4-[2-[2-[1-[1-(2,3-dimethylbutanoyl)-2-methylpyrrolidin-2-yl]ethyl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-hydroxy-2,4-dimethylpentan-1-one.

Molecular Properties

• Compound Name: 1-[2-[5-[4-[2-[2-[1-[1-(2,3-dimethylbutanoyl)-2-methylpyrrolidin-2-yl]ethyl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-hydroxy-2,4-dimethylpentan-1-one
• PubChem CID: 91211160
• Molecular Formula: C42H54N6O3
• Molecular Weight: 690.93 g/mol
• Exact Mass: 690.43
• IUPAC Name: 1-[2-[5-[4-[2-[2-[1-[1-(2,3-dimethylbutanoyl)-2-methylpyrrolidin-2-yl]ethyl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-hydroxy-2,4-dimethylpentan-1-one
• SMILES: CC(C)C(C)C(=O)N1CCCC1(C)C(C)c1nc2ccc(C#Cc3ccc(-c4cnc(C5CCCN5C(=O)C(C)C(O)C(C)C)[nH]4)cc3)cc2[nH]1
• InChI: InChI=1S/C42H54N6O3/c1-25(2)27(5)41(51)48-22-10-20-42(48,8)29(7)38-44-33-19-16-31(23-34(33)45-38)13-12-30-14-17-32(18-15-30)35-24-43-39(46-35)36-11-9-21-47(36)40(50)28(6)37(49)26(3)4/h14-19,23-29,36-37,49H,9-11,20-22H2,1-8H3,(H,43,46)(H,44,45)
• InChIKey: VFTOVQIWKWLZSL-UHFFFAOYSA-N
• XLogP: 7.45
• TPSA: 118.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.93
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-[1-[1-(2,3-dimethylbutanoyl)-2-methylpyrrolidin-2-yl]ethyl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-hydroxy-2,4-dimethylpentan-1-one?

The IUPAC name of 1-[2-[5-[4-[2-[2-[1-[1-(2,3-dimethylbutanoyl)-2-methylpyrrolidin-2-yl]ethyl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-hydroxy-2,4-dimethylpentan-1-one (CID 91211160) is 1-[2-[5-[4-[2-[2-[1-[1-(2,3-dimethylbutanoyl)-2-methylpyrrolidin-2-yl]ethyl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-hydroxy-2,4-dimethylpentan-1-one.

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

The canonical SMILES for 1-[2-[5-[4-[2-[2-[1-[1-(2,3-dimethylbutanoyl)-2-methylpyrrolidin-2-yl]ethyl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-hydroxy-2,4-dimethylpentan-1-one is CC(C)C(C)C(=O)N1CCCC1(C)C(C)c1nc2ccc(C#Cc3ccc(-c4cnc(C5CCCN5C(=O)C(C)C(O)C(C)C)[nH]4)cc3)cc2[nH]1.

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

The InChIKey is VFTOVQIWKWLZSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H54N6O3/c1-25(2)27(5)41(51)48-22-10-20-42(48,8)29(7)38-44-33-19-16-31(23-34(33)45-38)13-12-30-14-17-32(18-15-30)35-24-43-39(46-35)36-11-9-21-47(36)40(50)28(6)37(49)26(3)4/h14-19,23-29,36-37,49H,9-11,20-22H2,1-8H3,(H,43,46)(H,44,45).

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

1-[2-[5-[4-[2-[2-[1-[1-(2,3-dimethylbutanoyl)-2-methylpyrrolidin-2-yl]ethyl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-hydroxy-2,4-dimethylpentan-1-one has a molecular weight of 690.93 g/mol, XLogP of 7.45, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[5-[4-[2-[2-[1-[1-(2,3-dimethylbutanoyl)-2-methylpyrrolidin-2-yl]ethyl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-hydroxy-2,4-dimethylpentan-1-one is sourced from PubChem (CID 91211160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).