About 6-amino-3-[(4-carbamimidoylphenyl)methylamino]-5-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrazine-2-carboxylic acid
6-amino-3-[(4-carbamimidoylphenyl)methylamino]-5-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrazine-2-carboxylic acid (PubChem CID 25177300) has the molecular formula C22H23N9O3
and a molecular weight of 461.49 g/mol. Its IUPAC name is 6-amino-3-[(4-carbamimidoylphenyl)methylamino]-5-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrazine-2-carboxylic acid.
Molecular Properties
| Compound Name | 6-amino-3-[(4-carbamimidoylphenyl)methylamino]-5-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrazine-2-carboxylic acid |
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| PubChem CID | 25177300 |
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| Molecular Formula | C22H23N9O3 |
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| Molecular Weight | 461.49 g/mol |
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| Exact Mass | 461.19 |
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| IUPAC Name | 6-amino-3-[(4-carbamimidoylphenyl)methylamino]-5-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrazine-2-carboxylic acid |
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| SMILES | [H]/N=C(\N)c1ccc(CNC(=O)c2nc(NCc3ccc(/C(N)=N/[H])cc3)c(C(=O)O)nc2N)cc1 |
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| InChI | InChI=1S/C22H23N9O3/c23-17(24)13-5-1-11(2-6-13)9-28-20-16(22(33)34)30-19(27)15(31-20)21(32)29-10-12-3-7-14(8-4-12)18(25)26/h1-8H,9-10H2,(H3,23,24)(H3,25,26)(H2,27,30)(H,28,31)(H,29,32)(H,33,34) |
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| InChIKey | GNVKRZODUSEWOB-UHFFFAOYSA-N |
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| XLogP | 0.87 |
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| TPSA | 229.97 Ų |
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| H-Bond Donors | 8 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 461.49 |
| LogP ≤ 5 | 0.87 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 6-amino-3-[(4-carbamimidoylphenyl)methylamino]-5-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrazine-2-carboxylic acid?
The IUPAC name of 6-amino-3-[(4-carbamimidoylphenyl)methylamino]-5-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrazine-2-carboxylic acid (CID 25177300) is 6-amino-3-[(4-carbamimidoylphenyl)methylamino]-5-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrazine-2-carboxylic acid.
What is the SMILES notation for 6-amino-3-[(4-carbamimidoylphenyl)methylamino]-5-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrazine-2-carboxylic acid?
The canonical SMILES for 6-amino-3-[(4-carbamimidoylphenyl)methylamino]-5-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrazine-2-carboxylic acid is [H]/N=C(\N)c1ccc(CNC(=O)c2nc(NCc3ccc(/C(N)=N/[H])cc3)c(C(=O)O)nc2N)cc1.
What is the InChIKey of 6-amino-3-[(4-carbamimidoylphenyl)methylamino]-5-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrazine-2-carboxylic acid?
The InChIKey is GNVKRZODUSEWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N9O3/c23-17(24)13-5-1-11(2-6-13)9-28-20-16(22(33)34)30-19(27)15(31-20)21(32)29-10-12-3-7-14(8-4-12)18(25)26/h1-8H,9-10H2,(H3,23,24)(H3,25,26)(H2,27,30)(H,28,31)(H,29,32)(H,33,34).
What are the key properties of 6-amino-3-[(4-carbamimidoylphenyl)methylamino]-5-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrazine-2-carboxylic acid?
6-amino-3-[(4-carbamimidoylphenyl)methylamino]-5-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrazine-2-carboxylic acid has a molecular weight of 461.49 g/mol, XLogP of 0.87, 9 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-[(4-carbamimidoylphenyl)methylamino]-5-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 25177300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).