N,N-bis(3-methylbutyl)-2-(5-oxopyrrolidin-3-yl)-3-(3-pyrrolidin-1-ylpropyl)benzimidazole-5-carboxamide;formic acid

C30H47N5O4 — CID 56952551

About N,N-bis(3-methylbutyl)-2-(5-oxopyrrolidin-3-yl)-3-(3-pyrrolidin-1-ylpropyl)benzimidazole-5-carboxamide;formic acid

N,N-bis(3-methylbutyl)-2-(5-oxopyrrolidin-3-yl)-3-(3-pyrrolidin-1-ylpropyl)benzimidazole-5-carboxamide;formic acid (PubChem CID 56952551) has the molecular formula C30H47N5O4 and a molecular weight of 541.74 g/mol. Its IUPAC name is N,N-bis(3-methylbutyl)-2-(5-oxopyrrolidin-3-yl)-3-(3-pyrrolidin-1-ylpropyl)benzimidazole-5-carboxamide;formic acid.

Molecular Properties

• Compound Name: N,N-bis(3-methylbutyl)-2-(5-oxopyrrolidin-3-yl)-3-(3-pyrrolidin-1-ylpropyl)benzimidazole-5-carboxamide;formic acid
• PubChem CID: 56952551
• Molecular Formula: C30H47N5O4
• Molecular Weight: 541.74 g/mol
• Exact Mass: 541.36
• IUPAC Name: N,N-bis(3-methylbutyl)-2-(5-oxopyrrolidin-3-yl)-3-(3-pyrrolidin-1-ylpropyl)benzimidazole-5-carboxamide;formic acid
• SMILES: CC(C)CCN(CCC(C)C)C(=O)c1ccc2nc(C3CNC(=O)C3)n(CCCN3CCCC3)c2c1.O=CO
• InChI: InChI=1S/C29H45N5O2.CH2O2/c1-21(2)10-16-33(17-11-22(3)4)29(36)23-8-9-25-26(18-23)34(15-7-14-32-12-5-6-13-32)28(31-25)24-19-27(35)30-20-24;2-1-3/h8-9,18,21-22,24H,5-7,10-17,19-20H2,1-4H3,(H,30,35);1H,(H,2,3)
• InChIKey: XVPJBUUBSCTRKY-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 107.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.74
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N-bis(3-methylbutyl)-2-(5-oxopyrrolidin-3-yl)-3-(3-pyrrolidin-1-ylpropyl)benzimidazole-5-carboxamide;formic acid?

The IUPAC name of N,N-bis(3-methylbutyl)-2-(5-oxopyrrolidin-3-yl)-3-(3-pyrrolidin-1-ylpropyl)benzimidazole-5-carboxamide;formic acid (CID 56952551) is N,N-bis(3-methylbutyl)-2-(5-oxopyrrolidin-3-yl)-3-(3-pyrrolidin-1-ylpropyl)benzimidazole-5-carboxamide;formic acid.

What is the SMILES notation for N,N-bis(3-methylbutyl)-2-(5-oxopyrrolidin-3-yl)-3-(3-pyrrolidin-1-ylpropyl)benzimidazole-5-carboxamide;formic acid?

The canonical SMILES for N,N-bis(3-methylbutyl)-2-(5-oxopyrrolidin-3-yl)-3-(3-pyrrolidin-1-ylpropyl)benzimidazole-5-carboxamide;formic acid is CC(C)CCN(CCC(C)C)C(=O)c1ccc2nc(C3CNC(=O)C3)n(CCCN3CCCC3)c2c1.O=CO.

What is the InChIKey of N,N-bis(3-methylbutyl)-2-(5-oxopyrrolidin-3-yl)-3-(3-pyrrolidin-1-ylpropyl)benzimidazole-5-carboxamide;formic acid?

The InChIKey is XVPJBUUBSCTRKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45N5O2.CH2O2/c1-21(2)10-16-33(17-11-22(3)4)29(36)23-8-9-25-26(18-23)34(15-7-14-32-12-5-6-13-32)28(31-25)24-19-27(35)30-20-24;2-1-3/h8-9,18,21-22,24H,5-7,10-17,19-20H2,1-4H3,(H,30,35);1H,(H,2,3).

What are the key properties of N,N-bis(3-methylbutyl)-2-(5-oxopyrrolidin-3-yl)-3-(3-pyrrolidin-1-ylpropyl)benzimidazole-5-carboxamide;formic acid?

N,N-bis(3-methylbutyl)-2-(5-oxopyrrolidin-3-yl)-3-(3-pyrrolidin-1-ylpropyl)benzimidazole-5-carboxamide;formic acid has a molecular weight of 541.74 g/mol, XLogP of 4.36, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis(3-methylbutyl)-2-(5-oxopyrrolidin-3-yl)-3-(3-pyrrolidin-1-ylpropyl)benzimidazole-5-carboxamide;formic acid is sourced from PubChem (CID 56952551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).