About (2S)-1-[[1-hexyl-5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-2-yl]methyl]pyrrolidine-2-carboxylic acid
(2S)-1-[[1-hexyl-5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-2-yl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 54429961) has the molecular formula C26H31N7O2
and a molecular weight of 473.58 g/mol. Its IUPAC name is (2S)-1-[[1-hexyl-5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-2-yl]methyl]pyrrolidine-2-carboxylic acid.
Molecular Properties
| Compound Name | (2S)-1-[[1-hexyl-5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-2-yl]methyl]pyrrolidine-2-carboxylic acid |
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| PubChem CID | 54429961 |
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| Molecular Formula | C26H31N7O2 |
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| Molecular Weight | 473.58 g/mol |
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| Exact Mass | 473.25 |
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| IUPAC Name | (2S)-1-[[1-hexyl-5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-2-yl]methyl]pyrrolidine-2-carboxylic acid |
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| SMILES | CCCCCCn1c(CN2CCC[C@H]2C(=O)O)nc2cc(-c3ccccc3-c3nn[nH]n3)ccc21 |
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| InChI | InChI=1S/C26H31N7O2/c1-2-3-4-7-15-33-22-13-12-18(19-9-5-6-10-20(19)25-28-30-31-29-25)16-21(22)27-24(33)17-32-14-8-11-23(32)26(34)35/h5-6,9-10,12-13,16,23H,2-4,7-8,11,14-15,17H2,1H3,(H,34,35)(H,28,29,30,31)/t23-/m0/s1 |
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| InChIKey | WGTZWDOQGWQQIE-QHCPKHFHSA-N |
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| XLogP | 4.51 |
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| TPSA | 112.82 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 35 |
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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 | 473.58 |
| LogP ≤ 5 | 4.51 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2S)-1-[[1-hexyl-5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-2-yl]methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[1-hexyl-5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-2-yl]methyl]pyrrolidine-2-carboxylic acid (CID 54429961) is (2S)-1-[[1-hexyl-5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-2-yl]methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[1-hexyl-5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-2-yl]methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[1-hexyl-5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-2-yl]methyl]pyrrolidine-2-carboxylic acid is CCCCCCn1c(CN2CCC[C@H]2C(=O)O)nc2cc(-c3ccccc3-c3nn[nH]n3)ccc21.
What is the InChIKey of (2S)-1-[[1-hexyl-5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-2-yl]methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is WGTZWDOQGWQQIE-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H31N7O2/c1-2-3-4-7-15-33-22-13-12-18(19-9-5-6-10-20(19)25-28-30-31-29-25)16-21(22)27-24(33)17-32-14-8-11-23(32)26(34)35/h5-6,9-10,12-13,16,23H,2-4,7-8,11,14-15,17H2,1H3,(H,34,35)(H,28,29,30,31)/t23-/m0/s1.
What are the key properties of (2S)-1-[[1-hexyl-5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-2-yl]methyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[[1-hexyl-5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-2-yl]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 473.58 g/mol, XLogP of 4.51, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[1-hexyl-5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-2-yl]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 54429961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).