About N-[5-[[5-[(2-carbamimidoylphenyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-formamido-1-methylpyrrole-2-carboxamide
N-[5-[[5-[(2-carbamimidoylphenyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-formamido-1-methylpyrrole-2-carboxamide (PubChem CID 3054317) has the molecular formula C26H27N9O4
and a molecular weight of 529.56 g/mol. Its IUPAC name is N-[5-[[5-[(2-carbamimidoylphenyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-formamido-1-methylpyrrole-2-carboxamide.
Molecular Properties
| Compound Name | N-[5-[[5-[(2-carbamimidoylphenyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-formamido-1-methylpyrrole-2-carboxamide |
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| PubChem CID | 3054317 |
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| Molecular Formula | C26H27N9O4 |
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| Molecular Weight | 529.56 g/mol |
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| Exact Mass | 529.22 |
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| IUPAC Name | N-[5-[[5-[(2-carbamimidoylphenyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-formamido-1-methylpyrrole-2-carboxamide |
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| SMILES | [H]/N=C(\N)c1ccccc1NC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC=O)cn3C)cn2C)cn1C |
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| InChI | InChI=1S/C26H27N9O4/c1-33-11-15(29-14-36)8-20(33)24(37)30-16-9-21(34(2)12-16)25(38)31-17-10-22(35(3)13-17)26(39)32-19-7-5-4-6-18(19)23(27)28/h4-14H,1-3H3,(H3,27,28)(H,29,36)(H,30,37)(H,31,38)(H,32,39) |
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| InChIKey | XJOIRWKODKULKG-UHFFFAOYSA-N |
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| XLogP | 2.31 |
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| TPSA | 181.06 Ų |
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| H-Bond Donors | 6 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 529.56 |
| LogP ≤ 5 | 2.31 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Analyze N-[5-[[5-[(2-carbamimidoylphenyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-formamido-1-methylpyrrole-2-carboxamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of N-[5-[[5-[(2-carbamimidoylphenyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-formamido-1-methylpyrrole-2-carboxamide?
The IUPAC name of N-[5-[[5-[(2-carbamimidoylphenyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-formamido-1-methylpyrrole-2-carboxamide (CID 3054317) is N-[5-[[5-[(2-carbamimidoylphenyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-formamido-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for N-[5-[[5-[(2-carbamimidoylphenyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-formamido-1-methylpyrrole-2-carboxamide?
The canonical SMILES for N-[5-[[5-[(2-carbamimidoylphenyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-formamido-1-methylpyrrole-2-carboxamide is [H]/N=C(\N)c1ccccc1NC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC=O)cn3C)cn2C)cn1C.
What is the InChIKey of N-[5-[[5-[(2-carbamimidoylphenyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-formamido-1-methylpyrrole-2-carboxamide?
The InChIKey is XJOIRWKODKULKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N9O4/c1-33-11-15(29-14-36)8-20(33)24(37)30-16-9-21(34(2)12-16)25(38)31-17-10-22(35(3)13-17)26(39)32-19-7-5-4-6-18(19)23(27)28/h4-14H,1-3H3,(H3,27,28)(H,29,36)(H,30,37)(H,31,38)(H,32,39).
What are the key properties of N-[5-[[5-[(2-carbamimidoylphenyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-formamido-1-methylpyrrole-2-carboxamide?
N-[5-[[5-[(2-carbamimidoylphenyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-formamido-1-methylpyrrole-2-carboxamide has a molecular weight of 529.56 g/mol, XLogP of 2.31, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[5-[(2-carbamimidoylphenyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-formamido-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 3054317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).