About (3S)-3-[[4-methyl-2-(2-oxopiperidin-1-yl)pentanoyl]amino]-3-[5-(2-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]propanoic acid
(3S)-3-[[4-methyl-2-(2-oxopiperidin-1-yl)pentanoyl]amino]-3-[5-(2-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]propanoic acid (PubChem CID 146182700) has the molecular formula C27H32F3N3O4
and a molecular weight of 519.56 g/mol. Its IUPAC name is (3S)-3-[[4-methyl-2-(2-oxopiperidin-1-yl)pentanoyl]amino]-3-[5-(2-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]propanoic acid.
Molecular Properties
| Compound Name | (3S)-3-[[4-methyl-2-(2-oxopiperidin-1-yl)pentanoyl]amino]-3-[5-(2-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]propanoic acid |
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| PubChem CID | 146182700 |
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| Molecular Formula | C27H32F3N3O4 |
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| Molecular Weight | 519.56 g/mol |
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| Exact Mass | 519.23 |
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| IUPAC Name | (3S)-3-[[4-methyl-2-(2-oxopiperidin-1-yl)pentanoyl]amino]-3-[5-(2-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]propanoic acid |
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| SMILES | Cc1ccccc1-c1cc([C@H](CC(=O)O)NC(=O)C(CC(C)C)N2CCCCC2=O)cnc1C(F)(F)F |
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| InChI | InChI=1S/C27H32F3N3O4/c1-16(2)12-22(33-11-7-6-10-23(33)34)26(37)32-21(14-24(35)36)18-13-20(19-9-5-4-8-17(19)3)25(31-15-18)27(28,29)30/h4-5,8-9,13,15-16,21-22H,6-7,10-12,14H2,1-3H3,(H,32,37)(H,35,36)/t21-,22?/m0/s1 |
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| InChIKey | NILKQGYLAHYAAW-HMTLIYDFSA-N |
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| XLogP | 5.14 |
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| TPSA | 99.60 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 519.56 |
| LogP ≤ 5 | 5.14 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of (3S)-3-[[4-methyl-2-(2-oxopiperidin-1-yl)pentanoyl]amino]-3-[5-(2-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]propanoic acid?
The IUPAC name of (3S)-3-[[4-methyl-2-(2-oxopiperidin-1-yl)pentanoyl]amino]-3-[5-(2-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]propanoic acid (CID 146182700) is (3S)-3-[[4-methyl-2-(2-oxopiperidin-1-yl)pentanoyl]amino]-3-[5-(2-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]propanoic acid.
What is the SMILES notation for (3S)-3-[[4-methyl-2-(2-oxopiperidin-1-yl)pentanoyl]amino]-3-[5-(2-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]propanoic acid?
The canonical SMILES for (3S)-3-[[4-methyl-2-(2-oxopiperidin-1-yl)pentanoyl]amino]-3-[5-(2-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]propanoic acid is Cc1ccccc1-c1cc([C@H](CC(=O)O)NC(=O)C(CC(C)C)N2CCCCC2=O)cnc1C(F)(F)F.
What is the InChIKey of (3S)-3-[[4-methyl-2-(2-oxopiperidin-1-yl)pentanoyl]amino]-3-[5-(2-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]propanoic acid?
The InChIKey is NILKQGYLAHYAAW-HMTLIYDFSA-N. The full InChI is InChI=1S/C27H32F3N3O4/c1-16(2)12-22(33-11-7-6-10-23(33)34)26(37)32-21(14-24(35)36)18-13-20(19-9-5-4-8-17(19)3)25(31-15-18)27(28,29)30/h4-5,8-9,13,15-16,21-22H,6-7,10-12,14H2,1-3H3,(H,32,37)(H,35,36)/t21-,22?/m0/s1.
What are the key properties of (3S)-3-[[4-methyl-2-(2-oxopiperidin-1-yl)pentanoyl]amino]-3-[5-(2-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]propanoic acid?
(3S)-3-[[4-methyl-2-(2-oxopiperidin-1-yl)pentanoyl]amino]-3-[5-(2-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]propanoic acid has a molecular weight of 519.56 g/mol, XLogP of 5.14, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[4-methyl-2-(2-oxopiperidin-1-yl)pentanoyl]amino]-3-[5-(2-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]propanoic acid is sourced from PubChem (CID 146182700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).