ethane;ethyl 4-[[4-(3-formamidopropanoylamino)-1-methylimidazole-2-carbonyl]amino]-1H-pyrrole-2-carboxylate;1-methyl-N-(5-methyl-1H-pyrrol-3-yl)imidazole-2-carboxamide

C28H38N10O6 — CID 168980415

About ethane;ethyl 4-[[4-(3-formamidopropanoylamino)-1-methylimidazole-2-carbonyl]amino]-1H-pyrrole-2-carboxylate;1-methyl-N-(5-methyl-1H-pyrrol-3-yl)imidazole-2-carboxamide

ethane;ethyl 4-[[4-(3-formamidopropanoylamino)-1-methylimidazole-2-carbonyl]amino]-1H-pyrrole-2-carboxylate;1-methyl-N-(5-methyl-1H-pyrrol-3-yl)imidazole-2-carboxamide (PubChem CID 168980415) has the molecular formula C28H38N10O6 and a molecular weight of 610.68 g/mol. Its IUPAC name is ethane;ethyl 4-[[4-(3-formamidopropanoylamino)-1-methylimidazole-2-carbonyl]amino]-1H-pyrrole-2-carboxylate;1-methyl-N-(5-methyl-1H-pyrrol-3-yl)imidazole-2-carboxamide.

Molecular Properties

• Compound Name: ethane;ethyl 4-[[4-(3-formamidopropanoylamino)-1-methylimidazole-2-carbonyl]amino]-1H-pyrrole-2-carboxylate;1-methyl-N-(5-methyl-1H-pyrrol-3-yl)imidazole-2-carboxamide
• PubChem CID: 168980415
• Molecular Formula: C28H38N10O6
• Molecular Weight: 610.68 g/mol
• Exact Mass: 610.30
• IUPAC Name: ethane;ethyl 4-[[4-(3-formamidopropanoylamino)-1-methylimidazole-2-carbonyl]amino]-1H-pyrrole-2-carboxylate;1-methyl-N-(5-methyl-1H-pyrrol-3-yl)imidazole-2-carboxamide
• SMILES: CC.CCOC(=O)c1cc(NC(=O)c2nc(NC(=O)CCNC=O)cn2C)c[nH]1.Cc1cc(NC(=O)c2nccn2C)c[nH]1
• InChI: InChI=1S/C16H20N6O5.C10H12N4O.C2H6/c1-3-27-16(26)11-6-10(7-18-11)19-15(25)14-21-12(8-22(14)2)20-13(24)4-5-17-9-23;1-7-5-8(6-12-7)13-10(15)9-11-3-4-14(9)2;1-2/h6-9,18H,3-5H2,1-2H3,(H,17,23)(H,19,25)(H,20,24);3-6,12H,1-2H3,(H,13,15);1-2H3
• InChIKey: LPEUWWZXZDUEAZ-UHFFFAOYSA-N
• XLogP: 2.59
• TPSA: 209.92 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.68
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 4-[[4-(3-formamidopropanoylamino)-1-methylimidazole-2-carbonyl]amino]-1H-pyrrole-2-carboxylate;1-methyl-N-(5-methyl-1H-pyrrol-3-yl)imidazole-2-carboxamide?

The IUPAC name of ethane;ethyl 4-[[4-(3-formamidopropanoylamino)-1-methylimidazole-2-carbonyl]amino]-1H-pyrrole-2-carboxylate;1-methyl-N-(5-methyl-1H-pyrrol-3-yl)imidazole-2-carboxamide (CID 168980415) is ethane;ethyl 4-[[4-(3-formamidopropanoylamino)-1-methylimidazole-2-carbonyl]amino]-1H-pyrrole-2-carboxylate;1-methyl-N-(5-methyl-1H-pyrrol-3-yl)imidazole-2-carboxamide.

What is the SMILES notation for ethane;ethyl 4-[[4-(3-formamidopropanoylamino)-1-methylimidazole-2-carbonyl]amino]-1H-pyrrole-2-carboxylate;1-methyl-N-(5-methyl-1H-pyrrol-3-yl)imidazole-2-carboxamide?

The canonical SMILES for ethane;ethyl 4-[[4-(3-formamidopropanoylamino)-1-methylimidazole-2-carbonyl]amino]-1H-pyrrole-2-carboxylate;1-methyl-N-(5-methyl-1H-pyrrol-3-yl)imidazole-2-carboxamide is CC.CCOC(=O)c1cc(NC(=O)c2nc(NC(=O)CCNC=O)cn2C)c[nH]1.Cc1cc(NC(=O)c2nccn2C)c[nH]1.

What is the InChIKey of ethane;ethyl 4-[[4-(3-formamidopropanoylamino)-1-methylimidazole-2-carbonyl]amino]-1H-pyrrole-2-carboxylate;1-methyl-N-(5-methyl-1H-pyrrol-3-yl)imidazole-2-carboxamide?

The InChIKey is LPEUWWZXZDUEAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O5.C10H12N4O.C2H6/c1-3-27-16(26)11-6-10(7-18-11)19-15(25)14-21-12(8-22(14)2)20-13(24)4-5-17-9-23;1-7-5-8(6-12-7)13-10(15)9-11-3-4-14(9)2;1-2/h6-9,18H,3-5H2,1-2H3,(H,17,23)(H,19,25)(H,20,24);3-6,12H,1-2H3,(H,13,15);1-2H3.

What are the key properties of ethane;ethyl 4-[[4-(3-formamidopropanoylamino)-1-methylimidazole-2-carbonyl]amino]-1H-pyrrole-2-carboxylate;1-methyl-N-(5-methyl-1H-pyrrol-3-yl)imidazole-2-carboxamide?

ethane;ethyl 4-[[4-(3-formamidopropanoylamino)-1-methylimidazole-2-carbonyl]amino]-1H-pyrrole-2-carboxylate;1-methyl-N-(5-methyl-1H-pyrrol-3-yl)imidazole-2-carboxamide has a molecular weight of 610.68 g/mol, XLogP of 2.59, 11 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;ethyl 4-[[4-(3-formamidopropanoylamino)-1-methylimidazole-2-carbonyl]amino]-1H-pyrrole-2-carboxylate;1-methyl-N-(5-methyl-1H-pyrrol-3-yl)imidazole-2-carboxamide is sourced from PubChem (CID 168980415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).