N-[2-(cyclopentanecarbonylamino)ethyl]-1-methyl-4-[3-[(1-methylimidazole-2-carbonyl)amino]propanoylamino]imidazole-2-carboxamide

C21H30N8O4 — CID 58089871

About N-[2-(cyclopentanecarbonylamino)ethyl]-1-methyl-4-[3-[(1-methylimidazole-2-carbonyl)amino]propanoylamino]imidazole-2-carboxamide

N-[2-(cyclopentanecarbonylamino)ethyl]-1-methyl-4-[3-[(1-methylimidazole-2-carbonyl)amino]propanoylamino]imidazole-2-carboxamide (PubChem CID 58089871) has the molecular formula C21H30N8O4 and a molecular weight of 458.52 g/mol. Its IUPAC name is N-[2-(cyclopentanecarbonylamino)ethyl]-1-methyl-4-[3-[(1-methylimidazole-2-carbonyl)amino]propanoylamino]imidazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-(cyclopentanecarbonylamino)ethyl]-1-methyl-4-[3-[(1-methylimidazole-2-carbonyl)amino]propanoylamino]imidazole-2-carboxamide
• PubChem CID: 58089871
• Molecular Formula: C21H30N8O4
• Molecular Weight: 458.52 g/mol
• Exact Mass: 458.24
• IUPAC Name: N-[2-(cyclopentanecarbonylamino)ethyl]-1-methyl-4-[3-[(1-methylimidazole-2-carbonyl)amino]propanoylamino]imidazole-2-carboxamide
• SMILES: Cn1ccnc1C(=O)NCCC(=O)Nc1cn(C)c(C(=O)NCCNC(=O)C2CCCC2)n1
• InChI: InChI=1S/C21H30N8O4/c1-28-12-11-22-17(28)20(32)23-8-7-16(30)26-15-13-29(2)18(27-15)21(33)25-10-9-24-19(31)14-5-3-4-6-14/h11-14H,3-10H2,1-2H3,(H,23,32)(H,24,31)(H,25,33)(H,26,30)
• InChIKey: BQGSZZPKNUKVAH-UHFFFAOYSA-N
• XLogP: -0.05
• TPSA: 152.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.52
LogP ≤ 5	-0.05
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-[2-(cyclopentanecarbonylamino)ethyl]-1-methyl-4-[3-[(1-methylimidazole-2-carbonyl)amino]propanoylamino]imidazole-2-carboxamide?

The IUPAC name of N-[2-(cyclopentanecarbonylamino)ethyl]-1-methyl-4-[3-[(1-methylimidazole-2-carbonyl)amino]propanoylamino]imidazole-2-carboxamide (CID 58089871) is N-[2-(cyclopentanecarbonylamino)ethyl]-1-methyl-4-[3-[(1-methylimidazole-2-carbonyl)amino]propanoylamino]imidazole-2-carboxamide.

What is the SMILES notation for N-[2-(cyclopentanecarbonylamino)ethyl]-1-methyl-4-[3-[(1-methylimidazole-2-carbonyl)amino]propanoylamino]imidazole-2-carboxamide?

The canonical SMILES for N-[2-(cyclopentanecarbonylamino)ethyl]-1-methyl-4-[3-[(1-methylimidazole-2-carbonyl)amino]propanoylamino]imidazole-2-carboxamide is Cn1ccnc1C(=O)NCCC(=O)Nc1cn(C)c(C(=O)NCCNC(=O)C2CCCC2)n1.

What is the InChIKey of N-[2-(cyclopentanecarbonylamino)ethyl]-1-methyl-4-[3-[(1-methylimidazole-2-carbonyl)amino]propanoylamino]imidazole-2-carboxamide?

The InChIKey is BQGSZZPKNUKVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N8O4/c1-28-12-11-22-17(28)20(32)23-8-7-16(30)26-15-13-29(2)18(27-15)21(33)25-10-9-24-19(31)14-5-3-4-6-14/h11-14H,3-10H2,1-2H3,(H,23,32)(H,24,31)(H,25,33)(H,26,30).

What are the key properties of N-[2-(cyclopentanecarbonylamino)ethyl]-1-methyl-4-[3-[(1-methylimidazole-2-carbonyl)amino]propanoylamino]imidazole-2-carboxamide?

N-[2-(cyclopentanecarbonylamino)ethyl]-1-methyl-4-[3-[(1-methylimidazole-2-carbonyl)amino]propanoylamino]imidazole-2-carboxamide has a molecular weight of 458.52 g/mol, XLogP of -0.05, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(cyclopentanecarbonylamino)ethyl]-1-methyl-4-[3-[(1-methylimidazole-2-carbonyl)amino]propanoylamino]imidazole-2-carboxamide is sourced from PubChem (CID 58089871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).