About 2-[3-(3-acetamidophenyl)-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]butanedioic acid
2-[3-(3-acetamidophenyl)-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]butanedioic acid (PubChem CID 135559114) has the molecular formula C26H23N5O6
and a molecular weight of 501.50 g/mol. Its IUPAC name is 2-[3-(3-acetamidophenyl)-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]butanedioic acid.
Molecular Properties
| Compound Name | 2-[3-(3-acetamidophenyl)-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]butanedioic acid |
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| PubChem CID | 135559114 |
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| Molecular Formula | C26H23N5O6 |
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| Molecular Weight | 501.50 g/mol |
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| Exact Mass | 501.16 |
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| IUPAC Name | 2-[3-(3-acetamidophenyl)-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]butanedioic acid |
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| SMILES | [H]/N=C(\N)c1ccc2nc(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4cccc(NC(C)=O)c4)c3O)[nH]c2c1 |
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| InChI | InChI=1S/C26H23N5O6/c1-12(32)29-16-4-2-3-13(7-16)17-8-15(18(26(36)37)11-22(33)34)9-19(23(17)35)25-30-20-6-5-14(24(27)28)10-21(20)31-25/h2-10,18,35H,11H2,1H3,(H3,27,28)(H,29,32)(H,30,31)(H,33,34)(H,36,37) |
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| InChIKey | VOUGMWMFYJSPOJ-UHFFFAOYSA-N |
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| XLogP | 3.49 |
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| TPSA | 202.48 Ų |
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| H-Bond Donors | 7 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 501.50 |
| LogP ≤ 5 | 3.49 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 6 |
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-(3-acetamidophenyl)-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]butanedioic acid?
The IUPAC name of 2-[3-(3-acetamidophenyl)-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]butanedioic acid (CID 135559114) is 2-[3-(3-acetamidophenyl)-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]butanedioic acid.
What is the SMILES notation for 2-[3-(3-acetamidophenyl)-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]butanedioic acid?
The canonical SMILES for 2-[3-(3-acetamidophenyl)-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]butanedioic acid is [H]/N=C(\N)c1ccc2nc(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4cccc(NC(C)=O)c4)c3O)[nH]c2c1.
What is the InChIKey of 2-[3-(3-acetamidophenyl)-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]butanedioic acid?
The InChIKey is VOUGMWMFYJSPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O6/c1-12(32)29-16-4-2-3-13(7-16)17-8-15(18(26(36)37)11-22(33)34)9-19(23(17)35)25-30-20-6-5-14(24(27)28)10-21(20)31-25/h2-10,18,35H,11H2,1H3,(H3,27,28)(H,29,32)(H,30,31)(H,33,34)(H,36,37).
What are the key properties of 2-[3-(3-acetamidophenyl)-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]butanedioic acid?
2-[3-(3-acetamidophenyl)-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]butanedioic acid has a molecular weight of 501.50 g/mol, XLogP of 3.49, 8 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-acetamidophenyl)-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]butanedioic acid is sourced from PubChem (CID 135559114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).