About 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(2-hydroxy-5-nitrophenyl)phenyl]butanedioic acid
2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(2-hydroxy-5-nitrophenyl)phenyl]butanedioic acid (PubChem CID 135543057) has the molecular formula C24H19N5O8
and a molecular weight of 505.44 g/mol. Its IUPAC name is 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(2-hydroxy-5-nitrophenyl)phenyl]butanedioic acid.
Molecular Properties
| Compound Name | 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(2-hydroxy-5-nitrophenyl)phenyl]butanedioic acid |
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| PubChem CID | 135543057 |
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| Molecular Formula | C24H19N5O8 |
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| Molecular Weight | 505.44 g/mol |
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| Exact Mass | 505.12 |
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| IUPAC Name | 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(2-hydroxy-5-nitrophenyl)phenyl]butanedioic acid |
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| SMILES | [H]/N=C(\N)c1ccc2nc(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4cc([N+](=O)[O-])ccc4O)c3O)[nH]c2c1 |
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| InChI | InChI=1S/C24H19N5O8/c25-22(26)10-1-3-17-18(7-10)28-23(27-17)16-6-11(13(24(34)35)9-20(31)32)5-15(21(16)33)14-8-12(29(36)37)2-4-19(14)30/h1-8,13,30,33H,9H2,(H3,25,26)(H,27,28)(H,31,32)(H,34,35) |
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| InChIKey | QULCDCSDZRDMGW-UHFFFAOYSA-N |
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| XLogP | 3.14 |
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| TPSA | 236.75 Ų |
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| H-Bond Donors | 7 |
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| H-Bond Acceptors | 8 |
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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 | 505.44 |
| LogP ≤ 5 | 3.14 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-hydroxy-5-nitrophenyl)phenyl]butanedioic acid?
The IUPAC name of 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(2-hydroxy-5-nitrophenyl)phenyl]butanedioic acid (CID 135543057) is 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(2-hydroxy-5-nitrophenyl)phenyl]butanedioic acid.
What is the SMILES notation for 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(2-hydroxy-5-nitrophenyl)phenyl]butanedioic acid?
The canonical SMILES for 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(2-hydroxy-5-nitrophenyl)phenyl]butanedioic acid is [H]/N=C(\N)c1ccc2nc(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4cc([N+](=O)[O-])ccc4O)c3O)[nH]c2c1.
What is the InChIKey of 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(2-hydroxy-5-nitrophenyl)phenyl]butanedioic acid?
The InChIKey is QULCDCSDZRDMGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5O8/c25-22(26)10-1-3-17-18(7-10)28-23(27-17)16-6-11(13(24(34)35)9-20(31)32)5-15(21(16)33)14-8-12(29(36)37)2-4-19(14)30/h1-8,13,30,33H,9H2,(H3,25,26)(H,27,28)(H,31,32)(H,34,35).
What are the key properties of 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(2-hydroxy-5-nitrophenyl)phenyl]butanedioic acid?
2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(2-hydroxy-5-nitrophenyl)phenyl]butanedioic acid has a molecular weight of 505.44 g/mol, XLogP of 3.14, 8 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(2-hydroxy-5-nitrophenyl)phenyl]butanedioic acid is sourced from PubChem (CID 135543057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).