About 3-[[4-[(2S)-1-(4-chlorophenyl)-1-[2-(1H-pyrrol-2-yl)quinolin-5-yl]pentan-2-yl]benzoyl]amino]propanoic acid
3-[[4-[(2S)-1-(4-chlorophenyl)-1-[2-(1H-pyrrol-2-yl)quinolin-5-yl]pentan-2-yl]benzoyl]amino]propanoic acid (PubChem CID 58349445) has the molecular formula C34H32ClN3O3
and a molecular weight of 566.10 g/mol. Its IUPAC name is 3-[[4-[(2S)-1-(4-chlorophenyl)-1-[2-(1H-pyrrol-2-yl)quinolin-5-yl]pentan-2-yl]benzoyl]amino]propanoic acid.
Molecular Properties
| Compound Name | 3-[[4-[(2S)-1-(4-chlorophenyl)-1-[2-(1H-pyrrol-2-yl)quinolin-5-yl]pentan-2-yl]benzoyl]amino]propanoic acid |
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| PubChem CID | 58349445 |
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| Molecular Formula | C34H32ClN3O3 |
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| Molecular Weight | 566.10 g/mol |
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| Exact Mass | 565.21 |
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| IUPAC Name | 3-[[4-[(2S)-1-(4-chlorophenyl)-1-[2-(1H-pyrrol-2-yl)quinolin-5-yl]pentan-2-yl]benzoyl]amino]propanoic acid |
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| SMILES | CCC[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)C(c1ccc(Cl)cc1)c1cccc2nc(-c3ccc[nH]3)ccc12 |
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| InChI | InChI=1S/C34H32ClN3O3/c1-2-5-26(22-9-11-24(12-10-22)34(41)37-21-19-32(39)40)33(23-13-15-25(35)16-14-23)28-6-3-7-29-27(28)17-18-31(38-29)30-8-4-20-36-30/h3-4,6-18,20,26,33,36H,2,5,19,21H2,1H3,(H,37,41)(H,39,40)/t26-,33?/m1/s1 |
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| InChIKey | QVYZVJHYRIDVCY-UOQVMRJOSA-N |
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| XLogP | 7.80 |
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| TPSA | 95.08 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 566.10 |
| LogP ≤ 5 | 7.80 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 3 |
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Frequently Asked Questions
What is the IUPAC name of 3-[[4-[(2S)-1-(4-chlorophenyl)-1-[2-(1H-pyrrol-2-yl)quinolin-5-yl]pentan-2-yl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[(2S)-1-(4-chlorophenyl)-1-[2-(1H-pyrrol-2-yl)quinolin-5-yl]pentan-2-yl]benzoyl]amino]propanoic acid (CID 58349445) is 3-[[4-[(2S)-1-(4-chlorophenyl)-1-[2-(1H-pyrrol-2-yl)quinolin-5-yl]pentan-2-yl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[(2S)-1-(4-chlorophenyl)-1-[2-(1H-pyrrol-2-yl)quinolin-5-yl]pentan-2-yl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[(2S)-1-(4-chlorophenyl)-1-[2-(1H-pyrrol-2-yl)quinolin-5-yl]pentan-2-yl]benzoyl]amino]propanoic acid is CCC[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)C(c1ccc(Cl)cc1)c1cccc2nc(-c3ccc[nH]3)ccc12.
What is the InChIKey of 3-[[4-[(2S)-1-(4-chlorophenyl)-1-[2-(1H-pyrrol-2-yl)quinolin-5-yl]pentan-2-yl]benzoyl]amino]propanoic acid?
The InChIKey is QVYZVJHYRIDVCY-UOQVMRJOSA-N. The full InChI is InChI=1S/C34H32ClN3O3/c1-2-5-26(22-9-11-24(12-10-22)34(41)37-21-19-32(39)40)33(23-13-15-25(35)16-14-23)28-6-3-7-29-27(28)17-18-31(38-29)30-8-4-20-36-30/h3-4,6-18,20,26,33,36H,2,5,19,21H2,1H3,(H,37,41)(H,39,40)/t26-,33?/m1/s1.
What are the key properties of 3-[[4-[(2S)-1-(4-chlorophenyl)-1-[2-(1H-pyrrol-2-yl)quinolin-5-yl]pentan-2-yl]benzoyl]amino]propanoic acid?
3-[[4-[(2S)-1-(4-chlorophenyl)-1-[2-(1H-pyrrol-2-yl)quinolin-5-yl]pentan-2-yl]benzoyl]amino]propanoic acid has a molecular weight of 566.10 g/mol, XLogP of 7.80, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(2S)-1-(4-chlorophenyl)-1-[2-(1H-pyrrol-2-yl)quinolin-5-yl]pentan-2-yl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 58349445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).