About 4-[[4-[[1-(3-aminopropyl)-4-formamidoimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[2-(dimethylamino)ethyl]-1-methylimidazole-2-carboxamide
4-[[4-[[1-(3-aminopropyl)-4-formamidoimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[2-(dimethylamino)ethyl]-1-methylimidazole-2-carboxamide (PubChem CID 70690898) has the molecular formula C23H33N11O4
and a molecular weight of 527.59 g/mol. Its IUPAC name is 4-[[4-[[1-(3-aminopropyl)-4-formamidoimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[2-(dimethylamino)ethyl]-1-methylimidazole-2-carboxamide.
Molecular Properties
| Compound Name | 4-[[4-[[1-(3-aminopropyl)-4-formamidoimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[2-(dimethylamino)ethyl]-1-methylimidazole-2-carboxamide |
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| PubChem CID | 70690898 |
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| Molecular Formula | C23H33N11O4 |
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| Molecular Weight | 527.59 g/mol |
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| Exact Mass | 527.27 |
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| IUPAC Name | 4-[[4-[[1-(3-aminopropyl)-4-formamidoimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[2-(dimethylamino)ethyl]-1-methylimidazole-2-carboxamide |
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| SMILES | CN(C)CCNC(=O)c1nc(NC(=O)c2cc(NC(=O)c3nc(NC=O)cn3CCCN)cn2C)cn1C |
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| InChI | InChI=1S/C23H33N11O4/c1-31(2)9-7-25-22(37)19-29-18(12-33(19)4)30-21(36)16-10-15(11-32(16)3)27-23(38)20-28-17(26-14-35)13-34(20)8-5-6-24/h10-14H,5-9,24H2,1-4H3,(H,25,37)(H,26,35)(H,27,38)(H,30,36) |
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| InChIKey | DNMWMFWKECFDTK-UHFFFAOYSA-N |
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| XLogP | -0.33 |
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| TPSA | 186.23 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 527.59 |
| LogP ≤ 5 | -0.33 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
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Analyze 4-[[4-[[1-(3-aminopropyl)-4-formamidoimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[2-(dimethylamino)ethyl]-1-methylimidazole-2-carboxamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of 4-[[4-[[1-(3-aminopropyl)-4-formamidoimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[2-(dimethylamino)ethyl]-1-methylimidazole-2-carboxamide?
The IUPAC name of 4-[[4-[[1-(3-aminopropyl)-4-formamidoimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[2-(dimethylamino)ethyl]-1-methylimidazole-2-carboxamide (CID 70690898) is 4-[[4-[[1-(3-aminopropyl)-4-formamidoimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[2-(dimethylamino)ethyl]-1-methylimidazole-2-carboxamide.
What is the SMILES notation for 4-[[4-[[1-(3-aminopropyl)-4-formamidoimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[2-(dimethylamino)ethyl]-1-methylimidazole-2-carboxamide?
The canonical SMILES for 4-[[4-[[1-(3-aminopropyl)-4-formamidoimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[2-(dimethylamino)ethyl]-1-methylimidazole-2-carboxamide is CN(C)CCNC(=O)c1nc(NC(=O)c2cc(NC(=O)c3nc(NC=O)cn3CCCN)cn2C)cn1C.
What is the InChIKey of 4-[[4-[[1-(3-aminopropyl)-4-formamidoimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[2-(dimethylamino)ethyl]-1-methylimidazole-2-carboxamide?
The InChIKey is DNMWMFWKECFDTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N11O4/c1-31(2)9-7-25-22(37)19-29-18(12-33(19)4)30-21(36)16-10-15(11-32(16)3)27-23(38)20-28-17(26-14-35)13-34(20)8-5-6-24/h10-14H,5-9,24H2,1-4H3,(H,25,37)(H,26,35)(H,27,38)(H,30,36).
What are the key properties of 4-[[4-[[1-(3-aminopropyl)-4-formamidoimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[2-(dimethylamino)ethyl]-1-methylimidazole-2-carboxamide?
4-[[4-[[1-(3-aminopropyl)-4-formamidoimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[2-(dimethylamino)ethyl]-1-methylimidazole-2-carboxamide has a molecular weight of 527.59 g/mol, XLogP of -0.33, 13 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[1-(3-aminopropyl)-4-formamidoimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[2-(dimethylamino)ethyl]-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 70690898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).