N-[5-(butylcarbamoyl)-1-methylpyrrol-3-yl]-1-methyl-4-[3-[[1-methyl-4-(methylamino)pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide;N-[3-[(1,5-dimethylpyrrol-3-yl)amino]-3-oxopropyl]-4-formamido-1-methylimidazole-2-carboxamide;ethane;ethyl 4-formamido-1-methylimidazole-2-carboxylate;methanol;1-methylimidazole-2-carbaldehyde

C57H86N20O13 — CID 170622944

About N-[5-(butylcarbamoyl)-1-methylpyrrol-3-yl]-1-methyl-4-[3-[[1-methyl-4-(methylamino)pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide;N-[3-[(1,5-dimethylpyrrol-3-yl)amino]-3-oxopropyl]-4-formamido-1-methylimidazole-2-carboxamide;ethane;ethyl 4-formamido-1-methylimidazole-2-carboxylate;methanol;1-methylimidazole-2-carbaldehyde

N-[5-(butylcarbamoyl)-1-methylpyrrol-3-yl]-1-methyl-4-[3-[[1-methyl-4-(methylamino)pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide;N-[3-[(1,5-dimethylpyrrol-3-yl)amino]-3-oxopropyl]-4-formamido-1-methylimidazole-2-carboxamide;ethane;ethyl 4-formamido-1-methylimidazole-2-carboxylate;methanol;1-methylimidazole-2-carbaldehyde (PubChem CID 170622944) has the molecular formula C57H86N20O13 and a molecular weight of 1259.44 g/mol. Its IUPAC name is N-[5-(butylcarbamoyl)-1-methylpyrrol-3-yl]-1-methyl-4-[3-[[1-methyl-4-(methylamino)pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide;N-[3-[(1,5-dimethylpyrrol-3-yl)amino]-3-oxopropyl]-4-formamido-1-methylimidazole-2-carboxamide;ethane;ethyl 4-formamido-1-methylimidazole-2-carboxylate;methanol;1-methylimidazole-2-carbaldehyde.

Molecular Properties

• Compound Name: N-[5-(butylcarbamoyl)-1-methylpyrrol-3-yl]-1-methyl-4-[3-[[1-methyl-4-(methylamino)pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide;N-[3-[(1,5-dimethylpyrrol-3-yl)amino]-3-oxopropyl]-4-formamido-1-methylimidazole-2-carboxamide;ethane;ethyl 4-formamido-1-methylimidazole-2-carboxylate;methanol;1-methylimidazole-2-carbaldehyde
• PubChem CID: 170622944
• Molecular Formula: C57H86N20O13
• Molecular Weight: 1259.44 g/mol
• Exact Mass: 1258.67
• IUPAC Name: N-[5-(butylcarbamoyl)-1-methylpyrrol-3-yl]-1-methyl-4-[3-[[1-methyl-4-(methylamino)pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide;N-[3-[(1,5-dimethylpyrrol-3-yl)amino]-3-oxopropyl]-4-formamido-1-methylimidazole-2-carboxamide;ethane;ethyl 4-formamido-1-methylimidazole-2-carboxylate;methanol;1-methylimidazole-2-carbaldehyde
• SMILES: CC.CCCCNC(=O)c1cc(NC(=O)c2nc(NC(=O)CCNC(=O)c3cc(NC)cn3C)cn2C)cn1C.CCOC(=O)c1nc(NC=O)cn1C.CO.CO.Cc1cc(NC(=O)CCNC(=O)c2nc(NC=O)cn2C)cn1C.Cn1ccnc1C=O
• InChI: InChI=1S/C25H35N9O4.C15H20N6O3.C8H11N3O3.C5H6N2O.C2H6.2CH4O/c1-6-7-9-27-23(36)19-12-17(14-33(19)4)29-25(38)22-31-20(15-34(22)5)30-21(35)8-10-28-24(37)18-11-16(26-2)13-32(18)3;1-10-6-11(7-20(10)2)18-13(23)4-5-16-15(24)14-19-12(17-9-22)8-21(14)3;1-3-14-8(13)7-10-6(9-5-12)4-11(7)2;1-7-3-2-6-5(7)4-8;3*1-2/h11-15,26H,6-10H2,1-5H3,(H,27,36)(H,28,37)(H,29,38)(H,30,35);6-9H,4-5H2,1-3H3,(H,16,24)(H,17,22)(H,18,23);4-5H,3H2,1-2H3,(H,9,12);2-4H,1H3;1-2H3;2*2H,1H3
• InChIKey: GFTJGCCDHYZGES-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 414.73 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 25
• Rotatable Bonds: 24
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1259.44
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	25

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 N-[5-(butylcarbamoyl)-1-methylpyrrol-3-yl]-1-methyl-4-[3-[[1-methyl-4-(methylamino)pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide;N-[3-[(1,5-dimethylpyrrol-3-yl)amino]-3-oxopropyl]-4-formamido-1-methylimidazole-2-carboxamide;ethane;ethyl 4-formamido-1-methylimidazole-2-carboxylate;methanol;1-methylimidazole-2-carbaldehyde?

The IUPAC name of N-[5-(butylcarbamoyl)-1-methylpyrrol-3-yl]-1-methyl-4-[3-[[1-methyl-4-(methylamino)pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide;N-[3-[(1,5-dimethylpyrrol-3-yl)amino]-3-oxopropyl]-4-formamido-1-methylimidazole-2-carboxamide;ethane;ethyl 4-formamido-1-methylimidazole-2-carboxylate;methanol;1-methylimidazole-2-carbaldehyde (CID 170622944) is N-[5-(butylcarbamoyl)-1-methylpyrrol-3-yl]-1-methyl-4-[3-[[1-methyl-4-(methylamino)pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide;N-[3-[(1,5-dimethylpyrrol-3-yl)amino]-3-oxopropyl]-4-formamido-1-methylimidazole-2-carboxamide;ethane;ethyl 4-formamido-1-methylimidazole-2-carboxylate;methanol;1-methylimidazole-2-carbaldehyde.

What is the SMILES notation for N-[5-(butylcarbamoyl)-1-methylpyrrol-3-yl]-1-methyl-4-[3-[[1-methyl-4-(methylamino)pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide;N-[3-[(1,5-dimethylpyrrol-3-yl)amino]-3-oxopropyl]-4-formamido-1-methylimidazole-2-carboxamide;ethane;ethyl 4-formamido-1-methylimidazole-2-carboxylate;methanol;1-methylimidazole-2-carbaldehyde?

The canonical SMILES for N-[5-(butylcarbamoyl)-1-methylpyrrol-3-yl]-1-methyl-4-[3-[[1-methyl-4-(methylamino)pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide;N-[3-[(1,5-dimethylpyrrol-3-yl)amino]-3-oxopropyl]-4-formamido-1-methylimidazole-2-carboxamide;ethane;ethyl 4-formamido-1-methylimidazole-2-carboxylate;methanol;1-methylimidazole-2-carbaldehyde is CC.CCCCNC(=O)c1cc(NC(=O)c2nc(NC(=O)CCNC(=O)c3cc(NC)cn3C)cn2C)cn1C.CCOC(=O)c1nc(NC=O)cn1C.CO.CO.Cc1cc(NC(=O)CCNC(=O)c2nc(NC=O)cn2C)cn1C.Cn1ccnc1C=O.

What is the InChIKey of N-[5-(butylcarbamoyl)-1-methylpyrrol-3-yl]-1-methyl-4-[3-[[1-methyl-4-(methylamino)pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide;N-[3-[(1,5-dimethylpyrrol-3-yl)amino]-3-oxopropyl]-4-formamido-1-methylimidazole-2-carboxamide;ethane;ethyl 4-formamido-1-methylimidazole-2-carboxylate;methanol;1-methylimidazole-2-carbaldehyde?

The InChIKey is GFTJGCCDHYZGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N9O4.C15H20N6O3.C8H11N3O3.C5H6N2O.C2H6.2CH4O/c1-6-7-9-27-23(36)19-12-17(14-33(19)4)29-25(38)22-31-20(15-34(22)5)30-21(35)8-10-28-24(37)18-11-16(26-2)13-32(18)3;1-10-6-11(7-20(10)2)18-13(23)4-5-16-15(24)14-19-12(17-9-22)8-21(14)3;1-3-14-8(13)7-10-6(9-5-12)4-11(7)2;1-7-3-2-6-5(7)4-8;3*1-2/h11-15,26H,6-10H2,1-5H3,(H,27,36)(H,28,37)(H,29,38)(H,30,35);6-9H,4-5H2,1-3H3,(H,16,24)(H,17,22)(H,18,23);4-5H,3H2,1-2H3,(H,9,12);2-4H,1H3;1-2H3;2*2H,1H3.

What are the key properties of N-[5-(butylcarbamoyl)-1-methylpyrrol-3-yl]-1-methyl-4-[3-[[1-methyl-4-(methylamino)pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide;N-[3-[(1,5-dimethylpyrrol-3-yl)amino]-3-oxopropyl]-4-formamido-1-methylimidazole-2-carboxamide;ethane;ethyl 4-formamido-1-methylimidazole-2-carboxylate;methanol;1-methylimidazole-2-carbaldehyde?

N-[5-(butylcarbamoyl)-1-methylpyrrol-3-yl]-1-methyl-4-[3-[[1-methyl-4-(methylamino)pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide;N-[3-[(1,5-dimethylpyrrol-3-yl)amino]-3-oxopropyl]-4-formamido-1-methylimidazole-2-carboxamide;ethane;ethyl 4-formamido-1-methylimidazole-2-carboxylate;methanol;1-methylimidazole-2-carbaldehyde has a molecular weight of 1259.44 g/mol, XLogP of 2.71, 24 rotatable bonds, 11 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(butylcarbamoyl)-1-methylpyrrol-3-yl]-1-methyl-4-[3-[[1-methyl-4-(methylamino)pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide;N-[3-[(1,5-dimethylpyrrol-3-yl)amino]-3-oxopropyl]-4-formamido-1-methylimidazole-2-carboxamide;ethane;ethyl 4-formamido-1-methylimidazole-2-carboxylate;methanol;1-methylimidazole-2-carbaldehyde is sourced from PubChem (CID 170622944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).