About 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(2-methylphenyl)phenyl]butanedioic acid
2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(2-methylphenyl)phenyl]butanedioic acid (PubChem CID 135532849) has the molecular formula C25H22N4O5
and a molecular weight of 458.47 g/mol. Its IUPAC name is 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(2-methylphenyl)phenyl]butanedioic acid.
Molecular Properties
| Compound Name | 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(2-methylphenyl)phenyl]butanedioic acid |
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| PubChem CID | 135532849 |
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| Molecular Formula | C25H22N4O5 |
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| Molecular Weight | 458.47 g/mol |
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| Exact Mass | 458.16 |
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| IUPAC Name | 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(2-methylphenyl)phenyl]butanedioic acid |
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| SMILES | [H]/N=C(\N)c1ccc2nc(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4ccccc4C)c3O)[nH]c2c1 |
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| InChI | InChI=1S/C25H22N4O5/c1-12-4-2-3-5-15(12)17-8-14(16(25(33)34)11-21(30)31)9-18(22(17)32)24-28-19-7-6-13(23(26)27)10-20(19)29-24/h2-10,16,32H,11H2,1H3,(H3,26,27)(H,28,29)(H,30,31)(H,33,34) |
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| InChIKey | LLJXUBIQRITYHZ-UHFFFAOYSA-N |
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| XLogP | 3.84 |
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| TPSA | 173.38 Ų |
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| H-Bond Donors | 6 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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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 | 458.47 |
| LogP ≤ 5 | 3.84 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 5 |
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 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(2-methylphenyl)phenyl]butanedioic acid?
The IUPAC name of 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(2-methylphenyl)phenyl]butanedioic acid (CID 135532849) is 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(2-methylphenyl)phenyl]butanedioic acid.
What is the SMILES notation for 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(2-methylphenyl)phenyl]butanedioic acid?
The canonical SMILES for 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(2-methylphenyl)phenyl]butanedioic acid is [H]/N=C(\N)c1ccc2nc(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4ccccc4C)c3O)[nH]c2c1.
What is the InChIKey of 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(2-methylphenyl)phenyl]butanedioic acid?
The InChIKey is LLJXUBIQRITYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O5/c1-12-4-2-3-5-15(12)17-8-14(16(25(33)34)11-21(30)31)9-18(22(17)32)24-28-19-7-6-13(23(26)27)10-20(19)29-24/h2-10,16,32H,11H2,1H3,(H3,26,27)(H,28,29)(H,30,31)(H,33,34).
What are the key properties of 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(2-methylphenyl)phenyl]butanedioic acid?
2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(2-methylphenyl)phenyl]butanedioic acid has a molecular weight of 458.47 g/mol, XLogP of 3.84, 7 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(2-methylphenyl)phenyl]butanedioic acid is sourced from PubChem (CID 135532849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).