2,3-dimethyl-1-[2-[5-[4-[2-[2-[1-(2-methyl-2-methylidenephosphanylbutanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one

C38H45N6O2P — CID 91496585

About 2,3-dimethyl-1-[2-[5-[4-[2-[2-[1-(2-methyl-2-methylidenephosphanylbutanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one

2,3-dimethyl-1-[2-[5-[4-[2-[2-[1-(2-methyl-2-methylidenephosphanylbutanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one (PubChem CID 91496585) has the molecular formula C38H45N6O2P and a molecular weight of 648.79 g/mol. Its IUPAC name is 2,3-dimethyl-1-[2-[5-[4-[2-[2-[1-(2-methyl-2-methylidenephosphanylbutanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one.

Molecular Properties

• Compound Name: 2,3-dimethyl-1-[2-[5-[4-[2-[2-[1-(2-methyl-2-methylidenephosphanylbutanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one
• PubChem CID: 91496585
• Molecular Formula: C38H45N6O2P
• Molecular Weight: 648.79 g/mol
• Exact Mass: 648.33
• IUPAC Name: 2,3-dimethyl-1-[2-[5-[4-[2-[2-[1-(2-methyl-2-methylidenephosphanylbutanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one
• SMILES: C=PC(C)(CC)C(=O)N1CCCC1c1nc2ccc(C#Cc3ccc(-c4cnc(C5CCCN5C(=O)C(C)C(C)C)[nH]4)cc3)cc2[nH]1
• InChI: InChI=1S/C38H45N6O2P/c1-7-38(5,47-6)37(46)44-21-9-11-33(44)35-40-29-19-16-27(22-30(29)41-35)13-12-26-14-17-28(18-15-26)31-23-39-34(42-31)32-10-8-20-43(32)36(45)25(4)24(2)3/h14-19,22-25,32-33H,6-11,20-21H2,1-5H3,(H,39,42)(H,40,41)
• InChIKey: VVMSYIOYAPNOJL-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 97.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.79
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-1-[2-[5-[4-[2-[2-[1-(2-methyl-2-methylidenephosphanylbutanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one?

The IUPAC name of 2,3-dimethyl-1-[2-[5-[4-[2-[2-[1-(2-methyl-2-methylidenephosphanylbutanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one (CID 91496585) is 2,3-dimethyl-1-[2-[5-[4-[2-[2-[1-(2-methyl-2-methylidenephosphanylbutanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one.

What is the SMILES notation for 2,3-dimethyl-1-[2-[5-[4-[2-[2-[1-(2-methyl-2-methylidenephosphanylbutanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one?

The canonical SMILES for 2,3-dimethyl-1-[2-[5-[4-[2-[2-[1-(2-methyl-2-methylidenephosphanylbutanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one is C=PC(C)(CC)C(=O)N1CCCC1c1nc2ccc(C#Cc3ccc(-c4cnc(C5CCCN5C(=O)C(C)C(C)C)[nH]4)cc3)cc2[nH]1.

What is the InChIKey of 2,3-dimethyl-1-[2-[5-[4-[2-[2-[1-(2-methyl-2-methylidenephosphanylbutanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one?

The InChIKey is VVMSYIOYAPNOJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45N6O2P/c1-7-38(5,47-6)37(46)44-21-9-11-33(44)35-40-29-19-16-27(22-30(29)41-35)13-12-26-14-17-28(18-15-26)31-23-39-34(42-31)32-10-8-20-43(32)36(45)25(4)24(2)3/h14-19,22-25,32-33H,6-11,20-21H2,1-5H3,(H,39,42)(H,40,41).

What are the key properties of 2,3-dimethyl-1-[2-[5-[4-[2-[2-[1-(2-methyl-2-methylidenephosphanylbutanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one?

2,3-dimethyl-1-[2-[5-[4-[2-[2-[1-(2-methyl-2-methylidenephosphanylbutanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one has a molecular weight of 648.79 g/mol, XLogP of 7.52, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dimethyl-1-[2-[5-[4-[2-[2-[1-(2-methyl-2-methylidenephosphanylbutanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 91496585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).