About 4-[[(2S)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-hydroxypyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid
4-[[(2S)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-hydroxypyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid (PubChem CID 118548593) has the molecular formula C28H22ClN6O4+
and a molecular weight of 541.98 g/mol. Its IUPAC name is 4-[[(2S)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-hydroxypyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid.
Molecular Properties
| Compound Name | 4-[[(2S)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-hydroxypyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid |
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| PubChem CID | 118548593 |
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| Molecular Formula | C28H22ClN6O4+ |
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| Molecular Weight | 541.98 g/mol |
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| Exact Mass | 541.14 |
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| IUPAC Name | 4-[[(2S)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-hydroxypyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid |
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| SMILES | O=C(O)c1ccc(NC(=O)[C@@H](Cc2ccccc2)c2ccc(-c3cc(Cl)ccc3-n3cnnn3)c[n+]2O)cc1 |
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| InChI | InChI=1S/C28H21ClN6O4/c29-21-9-13-25(34-17-30-32-33-34)23(15-21)20-8-12-26(35(39)16-20)24(14-18-4-2-1-3-5-18)27(36)31-22-10-6-19(7-11-22)28(37)38/h1-13,15-17,24H,14H2,(H2-,31,36,37,38,39)/p+1/t24-/m0/s1 |
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| InChIKey | NGWLVVROLGJUKO-DEOSSOPVSA-O |
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| XLogP | 4.17 |
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| TPSA | 134.11 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 541.98 |
| LogP ≤ 5 | 4.17 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[[(2S)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-hydroxypyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid?
The IUPAC name of 4-[[(2S)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-hydroxypyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid (CID 118548593) is 4-[[(2S)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-hydroxypyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(2S)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-hydroxypyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid?
The canonical SMILES for 4-[[(2S)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-hydroxypyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid is O=C(O)c1ccc(NC(=O)[C@@H](Cc2ccccc2)c2ccc(-c3cc(Cl)ccc3-n3cnnn3)c[n+]2O)cc1.
What is the InChIKey of 4-[[(2S)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-hydroxypyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid?
The InChIKey is NGWLVVROLGJUKO-DEOSSOPVSA-O. The full InChI is InChI=1S/C28H21ClN6O4/c29-21-9-13-25(34-17-30-32-33-34)23(15-21)20-8-12-26(35(39)16-20)24(14-18-4-2-1-3-5-18)27(36)31-22-10-6-19(7-11-22)28(37)38/h1-13,15-17,24H,14H2,(H2-,31,36,37,38,39)/p+1/t24-/m0/s1.
What are the key properties of 4-[[(2S)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-hydroxypyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid?
4-[[(2S)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-hydroxypyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid has a molecular weight of 541.98 g/mol, XLogP of 4.17, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-hydroxypyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid is sourced from PubChem (CID 118548593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).