N,N-bis(3-methylbutyl)-2-[3-(2-oxopyrrolidin-1-yl)propylamino]-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide

C33H54N6O2 — CID 59695104

About N,N-bis(3-methylbutyl)-2-[3-(2-oxopyrrolidin-1-yl)propylamino]-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide

N,N-bis(3-methylbutyl)-2-[3-(2-oxopyrrolidin-1-yl)propylamino]-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide (PubChem CID 59695104) has the molecular formula C33H54N6O2 and a molecular weight of 566.84 g/mol. Its IUPAC name is N,N-bis(3-methylbutyl)-2-[3-(2-oxopyrrolidin-1-yl)propylamino]-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: N,N-bis(3-methylbutyl)-2-[3-(2-oxopyrrolidin-1-yl)propylamino]-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide
• PubChem CID: 59695104
• Molecular Formula: C33H54N6O2
• Molecular Weight: 566.84 g/mol
• Exact Mass: 566.43
• IUPAC Name: N,N-bis(3-methylbutyl)-2-[3-(2-oxopyrrolidin-1-yl)propylamino]-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide
• SMILES: CC(C)CCN(CCC(C)C)C(=O)c1ccc2nc(NCCCN3CCCC3=O)n(CCCN3CCCCC3)c2c1
• InChI: InChI=1S/C33H54N6O2/c1-26(2)14-23-38(24-15-27(3)4)32(41)28-12-13-29-30(25-28)39(22-10-19-36-17-6-5-7-18-36)33(35-29)34-16-9-21-37-20-8-11-31(37)40/h12-13,25-27H,5-11,14-24H2,1-4H3,(H,34,35)
• InChIKey: ZLTTUSLHMZSHKS-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 73.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.84
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N-bis(3-methylbutyl)-2-[3-(2-oxopyrrolidin-1-yl)propylamino]-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide?

The IUPAC name of N,N-bis(3-methylbutyl)-2-[3-(2-oxopyrrolidin-1-yl)propylamino]-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide (CID 59695104) is N,N-bis(3-methylbutyl)-2-[3-(2-oxopyrrolidin-1-yl)propylamino]-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide.

What is the SMILES notation for N,N-bis(3-methylbutyl)-2-[3-(2-oxopyrrolidin-1-yl)propylamino]-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide?

The canonical SMILES for N,N-bis(3-methylbutyl)-2-[3-(2-oxopyrrolidin-1-yl)propylamino]-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide is CC(C)CCN(CCC(C)C)C(=O)c1ccc2nc(NCCCN3CCCC3=O)n(CCCN3CCCCC3)c2c1.

What is the InChIKey of N,N-bis(3-methylbutyl)-2-[3-(2-oxopyrrolidin-1-yl)propylamino]-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide?

The InChIKey is ZLTTUSLHMZSHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H54N6O2/c1-26(2)14-23-38(24-15-27(3)4)32(41)28-12-13-29-30(25-28)39(22-10-19-36-17-6-5-7-18-36)33(35-29)34-16-9-21-37-20-8-11-31(37)40/h12-13,25-27H,5-11,14-24H2,1-4H3,(H,34,35).

What are the key properties of N,N-bis(3-methylbutyl)-2-[3-(2-oxopyrrolidin-1-yl)propylamino]-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide?

N,N-bis(3-methylbutyl)-2-[3-(2-oxopyrrolidin-1-yl)propylamino]-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide has a molecular weight of 566.84 g/mol, XLogP of 5.87, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis(3-methylbutyl)-2-[3-(2-oxopyrrolidin-1-yl)propylamino]-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 59695104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).