5-(3-aminophenyl)-N-[5-[benzoyl(methyl)amino]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazol-2-yl]furan-2-carboxamide

C33H32N6O4 — CID 58742861

About 5-(3-aminophenyl)-N-[5-[benzoyl(methyl)amino]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazol-2-yl]furan-2-carboxamide

5-(3-aminophenyl)-N-[5-[benzoyl(methyl)amino]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazol-2-yl]furan-2-carboxamide (PubChem CID 58742861) has the molecular formula C33H32N6O4 and a molecular weight of 576.66 g/mol. Its IUPAC name is 5-(3-aminophenyl)-N-[5-[benzoyl(methyl)amino]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazol-2-yl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-(3-aminophenyl)-N-[5-[benzoyl(methyl)amino]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazol-2-yl]furan-2-carboxamide
• PubChem CID: 58742861
• Molecular Formula: C33H32N6O4
• Molecular Weight: 576.66 g/mol
• Exact Mass: 576.25
• IUPAC Name: 5-(3-aminophenyl)-N-[5-[benzoyl(methyl)amino]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazol-2-yl]furan-2-carboxamide
• SMILES: CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(-c3cccc(N)c3)o1)n2CCCN1CCCC1=O
• InChI: InChI=1S/C33H32N6O4/c1-37(32(42)22-8-3-2-4-9-22)25-13-14-27-26(21-25)35-33(39(27)19-7-18-38-17-6-12-30(38)40)36-31(41)29-16-15-28(43-29)23-10-5-11-24(34)20-23/h2-5,8-11,13-16,20-21H,6-7,12,17-19,34H2,1H3,(H,35,36,41)
• InChIKey: BYTGEOFRCSWFLV-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 126.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.66
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(3-aminophenyl)-N-[5-[benzoyl(methyl)amino]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazol-2-yl]furan-2-carboxamide?

The IUPAC name of 5-(3-aminophenyl)-N-[5-[benzoyl(methyl)amino]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazol-2-yl]furan-2-carboxamide (CID 58742861) is 5-(3-aminophenyl)-N-[5-[benzoyl(methyl)amino]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazol-2-yl]furan-2-carboxamide.

What is the SMILES notation for 5-(3-aminophenyl)-N-[5-[benzoyl(methyl)amino]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazol-2-yl]furan-2-carboxamide?

The canonical SMILES for 5-(3-aminophenyl)-N-[5-[benzoyl(methyl)amino]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazol-2-yl]furan-2-carboxamide is CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(-c3cccc(N)c3)o1)n2CCCN1CCCC1=O.

What is the InChIKey of 5-(3-aminophenyl)-N-[5-[benzoyl(methyl)amino]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazol-2-yl]furan-2-carboxamide?

The InChIKey is BYTGEOFRCSWFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N6O4/c1-37(32(42)22-8-3-2-4-9-22)25-13-14-27-26(21-25)35-33(39(27)19-7-18-38-17-6-12-30(38)40)36-31(41)29-16-15-28(43-29)23-10-5-11-24(34)20-23/h2-5,8-11,13-16,20-21H,6-7,12,17-19,34H2,1H3,(H,35,36,41).

What are the key properties of 5-(3-aminophenyl)-N-[5-[benzoyl(methyl)amino]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazol-2-yl]furan-2-carboxamide?

5-(3-aminophenyl)-N-[5-[benzoyl(methyl)amino]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazol-2-yl]furan-2-carboxamide has a molecular weight of 576.66 g/mol, XLogP of 5.42, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-aminophenyl)-N-[5-[benzoyl(methyl)amino]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazol-2-yl]furan-2-carboxamide is sourced from PubChem (CID 58742861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).