N-[5-(1H-benzimidazol-2-yl)-5-[(4-phenylbenzoyl)amino]pentyl]-5-nitrofuran-2-carboxamide;ethane

C32H33N5O5 — CID 176698876

About N-[5-(1H-benzimidazol-2-yl)-5-[(4-phenylbenzoyl)amino]pentyl]-5-nitrofuran-2-carboxamide;ethane

N-[5-(1H-benzimidazol-2-yl)-5-[(4-phenylbenzoyl)amino]pentyl]-5-nitrofuran-2-carboxamide;ethane (PubChem CID 176698876) has the molecular formula C32H33N5O5 and a molecular weight of 567.65 g/mol. Its IUPAC name is N-[5-(1H-benzimidazol-2-yl)-5-[(4-phenylbenzoyl)amino]pentyl]-5-nitrofuran-2-carboxamide;ethane.

Molecular Properties

• Compound Name: N-[5-(1H-benzimidazol-2-yl)-5-[(4-phenylbenzoyl)amino]pentyl]-5-nitrofuran-2-carboxamide;ethane
• PubChem CID: 176698876
• Molecular Formula: C32H33N5O5
• Molecular Weight: 567.65 g/mol
• Exact Mass: 567.25
• IUPAC Name: N-[5-(1H-benzimidazol-2-yl)-5-[(4-phenylbenzoyl)amino]pentyl]-5-nitrofuran-2-carboxamide;ethane
• SMILES: CC.O=C(NC(CCCCNC(=O)c1ccc([N+](=O)[O-])o1)c1nc2ccccc2[nH]1)c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C30H27N5O5.C2H6/c36-29(22-15-13-21(14-16-22)20-8-2-1-3-9-20)34-25(28-32-23-10-4-5-11-24(23)33-28)12-6-7-19-31-30(37)26-17-18-27(40-26)35(38)39;1-2/h1-5,8-11,13-18,25H,6-7,12,19H2,(H,31,37)(H,32,33)(H,34,36);1-2H3
• InChIKey: RUMFAXGKPLMPTH-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 143.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.65
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-(1H-benzimidazol-2-yl)-5-[(4-phenylbenzoyl)amino]pentyl]-5-nitrofuran-2-carboxamide;ethane?

The IUPAC name of N-[5-(1H-benzimidazol-2-yl)-5-[(4-phenylbenzoyl)amino]pentyl]-5-nitrofuran-2-carboxamide;ethane (CID 176698876) is N-[5-(1H-benzimidazol-2-yl)-5-[(4-phenylbenzoyl)amino]pentyl]-5-nitrofuran-2-carboxamide;ethane.

What is the SMILES notation for N-[5-(1H-benzimidazol-2-yl)-5-[(4-phenylbenzoyl)amino]pentyl]-5-nitrofuran-2-carboxamide;ethane?

The canonical SMILES for N-[5-(1H-benzimidazol-2-yl)-5-[(4-phenylbenzoyl)amino]pentyl]-5-nitrofuran-2-carboxamide;ethane is CC.O=C(NC(CCCCNC(=O)c1ccc([N+](=O)[O-])o1)c1nc2ccccc2[nH]1)c1ccc(-c2ccccc2)cc1.

What is the InChIKey of N-[5-(1H-benzimidazol-2-yl)-5-[(4-phenylbenzoyl)amino]pentyl]-5-nitrofuran-2-carboxamide;ethane?

The InChIKey is RUMFAXGKPLMPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N5O5.C2H6/c36-29(22-15-13-21(14-16-22)20-8-2-1-3-9-20)34-25(28-32-23-10-4-5-11-24(23)33-28)12-6-7-19-31-30(37)26-17-18-27(40-26)35(38)39;1-2/h1-5,8-11,13-18,25H,6-7,12,19H2,(H,31,37)(H,32,33)(H,34,36);1-2H3.

What are the key properties of N-[5-(1H-benzimidazol-2-yl)-5-[(4-phenylbenzoyl)amino]pentyl]-5-nitrofuran-2-carboxamide;ethane?

N-[5-(1H-benzimidazol-2-yl)-5-[(4-phenylbenzoyl)amino]pentyl]-5-nitrofuran-2-carboxamide;ethane has a molecular weight of 567.65 g/mol, XLogP of 6.83, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(1H-benzimidazol-2-yl)-5-[(4-phenylbenzoyl)amino]pentyl]-5-nitrofuran-2-carboxamide;ethane is sourced from PubChem (CID 176698876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).