About 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(3-nitrophenyl)phenyl]butanedioic acid
2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(3-nitrophenyl)phenyl]butanedioic acid (PubChem CID 135430914) has the molecular formula C24H19N5O7
and a molecular weight of 489.44 g/mol. Its IUPAC name is 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(3-nitrophenyl)phenyl]butanedioic acid.
Molecular Properties
| Compound Name | 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(3-nitrophenyl)phenyl]butanedioic acid |
|---|
| PubChem CID | 135430914 |
|---|
| Molecular Formula | C24H19N5O7 |
|---|
| Molecular Weight | 489.44 g/mol |
|---|
| Exact Mass | 489.13 |
|---|
| IUPAC Name | 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(3-nitrophenyl)phenyl]butanedioic acid |
|---|
| SMILES | [H]/N=C(\N)c1ccc2nc(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4cccc([N+](=O)[O-])c4)c3O)[nH]c2c1 |
|---|
| InChI | InChI=1S/C24H19N5O7/c25-22(26)12-4-5-18-19(9-12)28-23(27-18)17-8-13(16(24(33)34)10-20(30)31)7-15(21(17)32)11-2-1-3-14(6-11)29(35)36/h1-9,16,32H,10H2,(H3,25,26)(H,27,28)(H,30,31)(H,33,34) |
|---|
| InChIKey | PUUQNMDXLJJKHW-UHFFFAOYSA-N |
|---|
| XLogP | 3.44 |
|---|
| TPSA | 216.52 Ų |
|---|
| H-Bond Donors | 6 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 36 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 489.44 |
| LogP ≤ 5 | 3.44 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 7 |
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'} |
|---|
Analyze 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(3-nitrophenyl)phenyl]butanedioic acid with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(3-nitrophenyl)phenyl]butanedioic acid?
The IUPAC name of 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(3-nitrophenyl)phenyl]butanedioic acid (CID 135430914) is 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(3-nitrophenyl)phenyl]butanedioic acid.
What is the SMILES notation for 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(3-nitrophenyl)phenyl]butanedioic acid?
The canonical SMILES for 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(3-nitrophenyl)phenyl]butanedioic acid is [H]/N=C(\N)c1ccc2nc(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4cccc([N+](=O)[O-])c4)c3O)[nH]c2c1.
What is the InChIKey of 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(3-nitrophenyl)phenyl]butanedioic acid?
The InChIKey is PUUQNMDXLJJKHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5O7/c25-22(26)12-4-5-18-19(9-12)28-23(27-18)17-8-13(16(24(33)34)10-20(30)31)7-15(21(17)32)11-2-1-3-14(6-11)29(35)36/h1-9,16,32H,10H2,(H3,25,26)(H,27,28)(H,30,31)(H,33,34).
What are the key properties of 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(3-nitrophenyl)phenyl]butanedioic acid?
2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(3-nitrophenyl)phenyl]butanedioic acid has a molecular weight of 489.44 g/mol, XLogP of 3.44, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(3-nitrophenyl)phenyl]butanedioic acid is sourced from PubChem (CID 135430914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).