About 2-[3-[5-(aminomethyl)-2-hydroxyphenyl]-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]butanedioic acid
2-[3-[5-(aminomethyl)-2-hydroxyphenyl]-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]butanedioic acid (PubChem CID 135543038) has the molecular formula C25H23N5O6
and a molecular weight of 489.49 g/mol. Its IUPAC name is 2-[3-[5-(aminomethyl)-2-hydroxyphenyl]-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]butanedioic acid.
Molecular Properties
| Compound Name | 2-[3-[5-(aminomethyl)-2-hydroxyphenyl]-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]butanedioic acid |
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| PubChem CID | 135543038 |
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| Molecular Formula | C25H23N5O6 |
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| Molecular Weight | 489.49 g/mol |
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| Exact Mass | 489.16 |
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| IUPAC Name | 2-[3-[5-(aminomethyl)-2-hydroxyphenyl]-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(-c4cc(CN)ccc4O)c3O)[nH]c2c1 |
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| InChI | InChI=1S/C25H23N5O6/c26-10-11-1-4-20(31)15(5-11)16-6-13(14(25(35)36)9-21(32)33)7-17(22(16)34)24-29-18-3-2-12(23(27)28)8-19(18)30-24/h1-8,14,31,34H,9-10,26H2,(H3,27,28)(H,29,30)(H,32,33)(H,35,36) |
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| InChIKey | TYHGJVDXHMXVKT-UHFFFAOYSA-N |
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| XLogP | 2.69 |
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| TPSA | 219.63 Ų |
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| H-Bond Donors | 8 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 489.49 |
| LogP ≤ 5 | 2.69 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 7 |
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-[5-(aminomethyl)-2-hydroxyphenyl]-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]butanedioic acid?
The IUPAC name of 2-[3-[5-(aminomethyl)-2-hydroxyphenyl]-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]butanedioic acid (CID 135543038) is 2-[3-[5-(aminomethyl)-2-hydroxyphenyl]-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]butanedioic acid.
What is the SMILES notation for 2-[3-[5-(aminomethyl)-2-hydroxyphenyl]-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]butanedioic acid?
The canonical SMILES for 2-[3-[5-(aminomethyl)-2-hydroxyphenyl]-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(-c4cc(CN)ccc4O)c3O)[nH]c2c1.
What is the InChIKey of 2-[3-[5-(aminomethyl)-2-hydroxyphenyl]-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]butanedioic acid?
The InChIKey is TYHGJVDXHMXVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O6/c26-10-11-1-4-20(31)15(5-11)16-6-13(14(25(35)36)9-21(32)33)7-17(22(16)34)24-29-18-3-2-12(23(27)28)8-19(18)30-24/h1-8,14,31,34H,9-10,26H2,(H3,27,28)(H,29,30)(H,32,33)(H,35,36).
What are the key properties of 2-[3-[5-(aminomethyl)-2-hydroxyphenyl]-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]butanedioic acid?
2-[3-[5-(aminomethyl)-2-hydroxyphenyl]-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]butanedioic acid has a molecular weight of 489.49 g/mol, XLogP of 2.69, 8 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-(aminomethyl)-2-hydroxyphenyl]-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]butanedioic acid is sourced from PubChem (CID 135543038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).