N-[2-[[2-[3-(dimethylamino)propylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]-4-formamido-1-methylimidazole-2-carboxamide

C21H29N11O4 — CID 3009882

About N-[2-[[2-[3-(dimethylamino)propylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]-4-formamido-1-methylimidazole-2-carboxamide

N-[2-[[2-[3-(dimethylamino)propylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]-4-formamido-1-methylimidazole-2-carboxamide (PubChem CID 3009882) has the molecular formula C21H29N11O4 and a molecular weight of 499.54 g/mol. Its IUPAC name is N-[2-[[2-[3-(dimethylamino)propylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]-4-formamido-1-methylimidazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[2-[3-(dimethylamino)propylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]-4-formamido-1-methylimidazole-2-carboxamide
• PubChem CID: 3009882
• Molecular Formula: C21H29N11O4
• Molecular Weight: 499.54 g/mol
• Exact Mass: 499.24
• IUPAC Name: N-[2-[[2-[3-(dimethylamino)propylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]-4-formamido-1-methylimidazole-2-carboxamide
• SMILES: CN(C)CCCNC(=O)c1nc(NC(=O)c2nc(NC(=O)c3nc(NC=O)cn3C)cn2C)cn1C
• InChI: InChI=1S/C21H29N11O4/c1-29(2)8-6-7-22-19(34)16-25-14(10-31(16)4)27-21(36)18-26-15(11-32(18)5)28-20(35)17-24-13(23-12-33)9-30(17)3/h9-12H,6-8H2,1-5H3,(H,22,34)(H,23,33)(H,27,36)(H,28,35)
• InChIKey: MBOQWLKURPPKEF-UHFFFAOYSA-N
• XLogP: -0.36
• TPSA: 173.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.54
LogP ≤ 5	-0.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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-[2-[[2-[3-(dimethylamino)propylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]-4-formamido-1-methylimidazole-2-carboxamide?

The IUPAC name of N-[2-[[2-[3-(dimethylamino)propylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]-4-formamido-1-methylimidazole-2-carboxamide (CID 3009882) is N-[2-[[2-[3-(dimethylamino)propylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]-4-formamido-1-methylimidazole-2-carboxamide.

What is the SMILES notation for N-[2-[[2-[3-(dimethylamino)propylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]-4-formamido-1-methylimidazole-2-carboxamide?

The canonical SMILES for N-[2-[[2-[3-(dimethylamino)propylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]-4-formamido-1-methylimidazole-2-carboxamide is CN(C)CCCNC(=O)c1nc(NC(=O)c2nc(NC(=O)c3nc(NC=O)cn3C)cn2C)cn1C.

What is the InChIKey of N-[2-[[2-[3-(dimethylamino)propylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]-4-formamido-1-methylimidazole-2-carboxamide?

The InChIKey is MBOQWLKURPPKEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N11O4/c1-29(2)8-6-7-22-19(34)16-25-14(10-31(16)4)27-21(36)18-26-15(11-32(18)5)28-20(35)17-24-13(23-12-33)9-30(17)3/h9-12H,6-8H2,1-5H3,(H,22,34)(H,23,33)(H,27,36)(H,28,35).

What are the key properties of N-[2-[[2-[3-(dimethylamino)propylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]-4-formamido-1-methylimidazole-2-carboxamide?

N-[2-[[2-[3-(dimethylamino)propylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]-4-formamido-1-methylimidazole-2-carboxamide has a molecular weight of 499.54 g/mol, XLogP of -0.36, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[2-[3-(dimethylamino)propylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]-4-formamido-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 3009882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).