3-N-[5-[benzoyl(methyl)amino]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazol-2-yl]-1-N-prop-2-enylbenzene-1,3-dicarboxamide

C33H34N6O4 — CID 58742592

About 3-N-[5-[benzoyl(methyl)amino]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazol-2-yl]-1-N-prop-2-enylbenzene-1,3-dicarboxamide

3-N-[5-[benzoyl(methyl)amino]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazol-2-yl]-1-N-prop-2-enylbenzene-1,3-dicarboxamide (PubChem CID 58742592) has the molecular formula C33H34N6O4 and a molecular weight of 578.67 g/mol. Its IUPAC name is 3-N-[5-[benzoyl(methyl)amino]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazol-2-yl]-1-N-prop-2-enylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 3-N-[5-[benzoyl(methyl)amino]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazol-2-yl]-1-N-prop-2-enylbenzene-1,3-dicarboxamide
• PubChem CID: 58742592
• Molecular Formula: C33H34N6O4
• Molecular Weight: 578.67 g/mol
• Exact Mass: 578.26
• IUPAC Name: 3-N-[5-[benzoyl(methyl)amino]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazol-2-yl]-1-N-prop-2-enylbenzene-1,3-dicarboxamide
• SMILES: C=CCNC(=O)c1cccc(C(=O)Nc2nc3cc(N(C)C(=O)c4ccccc4)ccc3n2CCCN2CCCC2=O)c1
• InChI: InChI=1S/C33H34N6O4/c1-3-17-34-30(41)24-12-7-13-25(21-24)31(42)36-33-35-27-22-26(37(2)32(43)23-10-5-4-6-11-23)15-16-28(27)39(33)20-9-19-38-18-8-14-29(38)40/h3-7,10-13,15-16,21-22H,1,8-9,14,17-20H2,2H3,(H,34,41)(H,35,36,42)
• InChIKey: YJJCQKGUHRPWNB-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 116.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.67
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-N-[5-[benzoyl(methyl)amino]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazol-2-yl]-1-N-prop-2-enylbenzene-1,3-dicarboxamide?

The IUPAC name of 3-N-[5-[benzoyl(methyl)amino]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazol-2-yl]-1-N-prop-2-enylbenzene-1,3-dicarboxamide (CID 58742592) is 3-N-[5-[benzoyl(methyl)amino]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazol-2-yl]-1-N-prop-2-enylbenzene-1,3-dicarboxamide.

What is the SMILES notation for 3-N-[5-[benzoyl(methyl)amino]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazol-2-yl]-1-N-prop-2-enylbenzene-1,3-dicarboxamide?

The canonical SMILES for 3-N-[5-[benzoyl(methyl)amino]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazol-2-yl]-1-N-prop-2-enylbenzene-1,3-dicarboxamide is C=CCNC(=O)c1cccc(C(=O)Nc2nc3cc(N(C)C(=O)c4ccccc4)ccc3n2CCCN2CCCC2=O)c1.

What is the InChIKey of 3-N-[5-[benzoyl(methyl)amino]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazol-2-yl]-1-N-prop-2-enylbenzene-1,3-dicarboxamide?

The InChIKey is YJJCQKGUHRPWNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N6O4/c1-3-17-34-30(41)24-12-7-13-25(21-24)31(42)36-33-35-27-22-26(37(2)32(43)23-10-5-4-6-11-23)15-16-28(27)39(33)20-9-19-38-18-8-14-29(38)40/h3-7,10-13,15-16,21-22H,1,8-9,14,17-20H2,2H3,(H,34,41)(H,35,36,42).

What are the key properties of 3-N-[5-[benzoyl(methyl)amino]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazol-2-yl]-1-N-prop-2-enylbenzene-1,3-dicarboxamide?

3-N-[5-[benzoyl(methyl)amino]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazol-2-yl]-1-N-prop-2-enylbenzene-1,3-dicarboxamide has a molecular weight of 578.67 g/mol, XLogP of 4.49, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-[5-[benzoyl(methyl)amino]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazol-2-yl]-1-N-prop-2-enylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 58742592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).