1-[2-[5-[4-[2-[2-[1-(3-hydroxy-2-methylbutanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one

C37H44N6O3 — CID 90950746

About 1-[2-[5-[4-[2-[2-[1-(3-hydroxy-2-methylbutanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one

1-[2-[5-[4-[2-[2-[1-(3-hydroxy-2-methylbutanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one (PubChem CID 90950746) has the molecular formula C37H44N6O3 and a molecular weight of 620.80 g/mol. Its IUPAC name is 1-[2-[5-[4-[2-[2-[1-(3-hydroxy-2-methylbutanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one.

Molecular Properties

• Compound Name: 1-[2-[5-[4-[2-[2-[1-(3-hydroxy-2-methylbutanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one
• PubChem CID: 90950746
• Molecular Formula: C37H44N6O3
• Molecular Weight: 620.80 g/mol
• Exact Mass: 620.35
• IUPAC Name: 1-[2-[5-[4-[2-[2-[1-(3-hydroxy-2-methylbutanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one
• SMILES: CC(C)C(C)C(=O)N1CCCC1c1ncc(-c2ccc(C#Cc3ccc4nc(C5CCCN5C(=O)C(C)C(C)O)[nH]c4c3)cc2)[nH]1
• InChI: InChI=1S/C37H44N6O3/c1-22(2)23(3)36(45)42-18-6-8-32(42)34-38-21-31(41-34)28-15-12-26(13-16-28)10-11-27-14-17-29-30(20-27)40-35(39-29)33-9-7-19-43(33)37(46)24(4)25(5)44/h12-17,20-25,32-33,44H,6-9,18-19H2,1-5H3,(H,38,41)(H,39,40)
• InChIKey: JMLJFEPAVSSXFS-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 118.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.80
LogP ≤ 5	5.99
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-(3-hydroxy-2-methylbutanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one?

The IUPAC name of 1-[2-[5-[4-[2-[2-[1-(3-hydroxy-2-methylbutanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one (CID 90950746) is 1-[2-[5-[4-[2-[2-[1-(3-hydroxy-2-methylbutanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one.

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

The canonical SMILES for 1-[2-[5-[4-[2-[2-[1-(3-hydroxy-2-methylbutanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one is CC(C)C(C)C(=O)N1CCCC1c1ncc(-c2ccc(C#Cc3ccc4nc(C5CCCN5C(=O)C(C)C(C)O)[nH]c4c3)cc2)[nH]1.

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

The InChIKey is JMLJFEPAVSSXFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44N6O3/c1-22(2)23(3)36(45)42-18-6-8-32(42)34-38-21-31(41-34)28-15-12-26(13-16-28)10-11-27-14-17-29-30(20-27)40-35(39-29)33-9-7-19-43(33)37(46)24(4)25(5)44/h12-17,20-25,32-33,44H,6-9,18-19H2,1-5H3,(H,38,41)(H,39,40).

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

1-[2-[5-[4-[2-[2-[1-(3-hydroxy-2-methylbutanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one has a molecular weight of 620.80 g/mol, XLogP of 5.99, 7 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-(3-hydroxy-2-methylbutanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one is sourced from PubChem (CID 90950746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).