About N-[1-(3-aminopropyl)-5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]pyrrol-3-yl]-4-formamido-1-methylimidazole-2-carboxamide
N-[1-(3-aminopropyl)-5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]pyrrol-3-yl]-4-formamido-1-methylimidazole-2-carboxamide (PubChem CID 73348993) has the molecular formula C25H36N10O4
and a molecular weight of 540.63 g/mol. Its IUPAC name is N-[1-(3-aminopropyl)-5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]pyrrol-3-yl]-4-formamido-1-methylimidazole-2-carboxamide.
Molecular Properties
| Compound Name | N-[1-(3-aminopropyl)-5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]pyrrol-3-yl]-4-formamido-1-methylimidazole-2-carboxamide |
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| PubChem CID | 73348993 |
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| Molecular Formula | C25H36N10O4 |
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| Molecular Weight | 540.63 g/mol |
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| Exact Mass | 540.29 |
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| IUPAC Name | N-[1-(3-aminopropyl)-5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]pyrrol-3-yl]-4-formamido-1-methylimidazole-2-carboxamide |
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| SMILES | CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3nc(NC=O)cn3C)cn2CCCN)cn1C |
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| InChI | InChI=1S/C25H36N10O4/c1-32(2)9-6-8-27-23(37)19-11-17(13-33(19)3)29-24(38)20-12-18(14-35(20)10-5-7-26)30-25(39)22-31-21(28-16-36)15-34(22)4/h11-16H,5-10,26H2,1-4H3,(H,27,37)(H,28,36)(H,29,38)(H,30,39) |
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| InChIKey | TUXZZQDFNXMWNE-UHFFFAOYSA-N |
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| XLogP | 0.66 |
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| TPSA | 173.34 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 540.63 |
| LogP ≤ 5 | 0.66 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Analyze N-[1-(3-aminopropyl)-5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]pyrrol-3-yl]-4-formamido-1-methylimidazole-2-carboxamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of N-[1-(3-aminopropyl)-5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]pyrrol-3-yl]-4-formamido-1-methylimidazole-2-carboxamide?
The IUPAC name of N-[1-(3-aminopropyl)-5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]pyrrol-3-yl]-4-formamido-1-methylimidazole-2-carboxamide (CID 73348993) is N-[1-(3-aminopropyl)-5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]pyrrol-3-yl]-4-formamido-1-methylimidazole-2-carboxamide.
What is the SMILES notation for N-[1-(3-aminopropyl)-5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]pyrrol-3-yl]-4-formamido-1-methylimidazole-2-carboxamide?
The canonical SMILES for N-[1-(3-aminopropyl)-5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]pyrrol-3-yl]-4-formamido-1-methylimidazole-2-carboxamide is CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3nc(NC=O)cn3C)cn2CCCN)cn1C.
What is the InChIKey of N-[1-(3-aminopropyl)-5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]pyrrol-3-yl]-4-formamido-1-methylimidazole-2-carboxamide?
The InChIKey is TUXZZQDFNXMWNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N10O4/c1-32(2)9-6-8-27-23(37)19-11-17(13-33(19)3)29-24(38)20-12-18(14-35(20)10-5-7-26)30-25(39)22-31-21(28-16-36)15-34(22)4/h11-16H,5-10,26H2,1-4H3,(H,27,37)(H,28,36)(H,29,38)(H,30,39).
What are the key properties of N-[1-(3-aminopropyl)-5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]pyrrol-3-yl]-4-formamido-1-methylimidazole-2-carboxamide?
N-[1-(3-aminopropyl)-5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]pyrrol-3-yl]-4-formamido-1-methylimidazole-2-carboxamide has a molecular weight of 540.63 g/mol, XLogP of 0.66, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-aminopropyl)-5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]pyrrol-3-yl]-4-formamido-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 73348993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).