N-[5-[[5-(6-aminohexylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide

C23H32N8O3 — CID 11434095

About N-[5-[[5-(6-aminohexylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide

N-[5-[[5-(6-aminohexylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide (PubChem CID 11434095) has the molecular formula C23H32N8O3 and a molecular weight of 468.56 g/mol. Its IUPAC name is N-[5-[[5-(6-aminohexylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-[[5-(6-aminohexylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide
• PubChem CID: 11434095
• Molecular Formula: C23H32N8O3
• Molecular Weight: 468.56 g/mol
• Exact Mass: 468.26
• IUPAC Name: N-[5-[[5-(6-aminohexylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide
• SMILES: Cn1cc(NC(=O)c2cc(NC(=O)c3nccn3C)cn2C)cc1C(=O)NCCCCCCN
• InChI: InChI=1S/C23H32N8O3/c1-29-11-10-25-20(29)23(34)28-17-13-19(31(3)15-17)22(33)27-16-12-18(30(2)14-16)21(32)26-9-7-5-4-6-8-24/h10-15H,4-9,24H2,1-3H3,(H,26,32)(H,27,33)(H,28,34)
• InChIKey: XAXXJSMLYRIXDG-UHFFFAOYSA-N
• XLogP: 1.85
• TPSA: 141.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.56
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[[5-(6-aminohexylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide?

The IUPAC name of N-[5-[[5-(6-aminohexylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide (CID 11434095) is N-[5-[[5-(6-aminohexylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide.

What is the SMILES notation for N-[5-[[5-(6-aminohexylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide?

The canonical SMILES for N-[5-[[5-(6-aminohexylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide is Cn1cc(NC(=O)c2cc(NC(=O)c3nccn3C)cn2C)cc1C(=O)NCCCCCCN.

What is the InChIKey of N-[5-[[5-(6-aminohexylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide?

The InChIKey is XAXXJSMLYRIXDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N8O3/c1-29-11-10-25-20(29)23(34)28-17-13-19(31(3)15-17)22(33)27-16-12-18(30(2)14-16)21(32)26-9-7-5-4-6-8-24/h10-15H,4-9,24H2,1-3H3,(H,26,32)(H,27,33)(H,28,34).

What are the key properties of N-[5-[[5-(6-aminohexylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide?

N-[5-[[5-(6-aminohexylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide has a molecular weight of 468.56 g/mol, XLogP of 1.85, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[5-(6-aminohexylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 11434095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).