About (2R)-2-[3-(5-carbamimidoyl-2H-benzimidazol-2-yl)-5-(2-fluorophenyl)-4-hydroxyphenyl]butanedioic acid
(2R)-2-[3-(5-carbamimidoyl-2H-benzimidazol-2-yl)-5-(2-fluorophenyl)-4-hydroxyphenyl]butanedioic acid (PubChem CID 6419216) has the molecular formula C24H19FN4O5
and a molecular weight of 462.44 g/mol. Its IUPAC name is (2R)-2-[3-(5-carbamimidoyl-2H-benzimidazol-2-yl)-5-(2-fluorophenyl)-4-hydroxyphenyl]butanedioic acid.
Molecular Properties
| Compound Name | (2R)-2-[3-(5-carbamimidoyl-2H-benzimidazol-2-yl)-5-(2-fluorophenyl)-4-hydroxyphenyl]butanedioic acid |
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| PubChem CID | 6419216 |
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| Molecular Formula | C24H19FN4O5 |
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| Molecular Weight | 462.44 g/mol |
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| Exact Mass | 462.13 |
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| IUPAC Name | (2R)-2-[3-(5-carbamimidoyl-2H-benzimidazol-2-yl)-5-(2-fluorophenyl)-4-hydroxyphenyl]butanedioic acid |
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| SMILES | [H]/N=C(\N)c1ccc2c(c1)=NC(c1cc([C@@H](CC(=O)O)C(=O)O)cc(-c3ccccc3F)c1O)N=2 |
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| InChI | InChI=1S/C24H19FN4O5/c25-17-4-2-1-3-13(17)15-7-12(14(24(33)34)10-20(30)31)8-16(21(15)32)23-28-18-6-5-11(22(26)27)9-19(18)29-23/h1-9,14,23,32H,10H2,(H3,26,27)(H,30,31)(H,33,34)/t14-,23?/m1/s1 |
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| InChIKey | JRNTZSMYJQPJFE-PDNQZYNLSA-N |
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| XLogP | 2.08 |
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| TPSA | 169.42 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 6 |
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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
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 462.44 |
| LogP ≤ 5 | 2.08 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'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 (2R)-2-[3-(5-carbamimidoyl-2H-benzimidazol-2-yl)-5-(2-fluorophenyl)-4-hydroxyphenyl]butanedioic acid?
The IUPAC name of (2R)-2-[3-(5-carbamimidoyl-2H-benzimidazol-2-yl)-5-(2-fluorophenyl)-4-hydroxyphenyl]butanedioic acid (CID 6419216) is (2R)-2-[3-(5-carbamimidoyl-2H-benzimidazol-2-yl)-5-(2-fluorophenyl)-4-hydroxyphenyl]butanedioic acid.
What is the SMILES notation for (2R)-2-[3-(5-carbamimidoyl-2H-benzimidazol-2-yl)-5-(2-fluorophenyl)-4-hydroxyphenyl]butanedioic acid?
The canonical SMILES for (2R)-2-[3-(5-carbamimidoyl-2H-benzimidazol-2-yl)-5-(2-fluorophenyl)-4-hydroxyphenyl]butanedioic acid is [H]/N=C(\N)c1ccc2c(c1)=NC(c1cc([C@@H](CC(=O)O)C(=O)O)cc(-c3ccccc3F)c1O)N=2.
What is the InChIKey of (2R)-2-[3-(5-carbamimidoyl-2H-benzimidazol-2-yl)-5-(2-fluorophenyl)-4-hydroxyphenyl]butanedioic acid?
The InChIKey is JRNTZSMYJQPJFE-PDNQZYNLSA-N. The full InChI is InChI=1S/C24H19FN4O5/c25-17-4-2-1-3-13(17)15-7-12(14(24(33)34)10-20(30)31)8-16(21(15)32)23-28-18-6-5-11(22(26)27)9-19(18)29-23/h1-9,14,23,32H,10H2,(H3,26,27)(H,30,31)(H,33,34)/t14-,23?/m1/s1.
What are the key properties of (2R)-2-[3-(5-carbamimidoyl-2H-benzimidazol-2-yl)-5-(2-fluorophenyl)-4-hydroxyphenyl]butanedioic acid?
(2R)-2-[3-(5-carbamimidoyl-2H-benzimidazol-2-yl)-5-(2-fluorophenyl)-4-hydroxyphenyl]butanedioic acid has a molecular weight of 462.44 g/mol, XLogP of 2.08, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-(5-carbamimidoyl-2H-benzimidazol-2-yl)-5-(2-fluorophenyl)-4-hydroxyphenyl]butanedioic acid is sourced from PubChem (CID 6419216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).