About (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-7-piperidin-4-ylheptan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid
(2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-7-piperidin-4-ylheptan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 15927640) has the molecular formula C22H39N3O5
and a molecular weight of 425.57 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-7-piperidin-4-ylheptan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid.
Molecular Properties
| Compound Name | (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-7-piperidin-4-ylheptan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid |
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| PubChem CID | 15927640 |
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| Molecular Formula | C22H39N3O5 |
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| Molecular Weight | 425.57 g/mol |
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| Exact Mass | 425.29 |
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| IUPAC Name | (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-7-piperidin-4-ylheptan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid |
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| SMILES | CCOC(=O)[C@H](CCCCCC1CCNCC1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O |
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| InChI | InChI=1S/C22H39N3O5/c1-3-30-22(29)18(9-6-4-5-8-17-11-13-23-14-12-17)24-16(2)20(26)25-15-7-10-19(25)21(27)28/h16-19,23-24H,3-15H2,1-2H3,(H,27,28)/t16-,18-,19-/m0/s1 |
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| InChIKey | MPPOCQDEHAYNEB-WDSOQIARSA-N |
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| XLogP | 1.92 |
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| TPSA | 107.97 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 30 |
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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 | 425.57 |
| LogP ≤ 5 | 1.92 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
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-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-7-piperidin-4-ylheptan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-7-piperidin-4-ylheptan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid (CID 15927640) is (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-7-piperidin-4-ylheptan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-7-piperidin-4-ylheptan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-7-piperidin-4-ylheptan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid is CCOC(=O)[C@H](CCCCCC1CCNCC1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-7-piperidin-4-ylheptan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is MPPOCQDEHAYNEB-WDSOQIARSA-N. The full InChI is InChI=1S/C22H39N3O5/c1-3-30-22(29)18(9-6-4-5-8-17-11-13-23-14-12-17)24-16(2)20(26)25-15-7-10-19(25)21(27)28/h16-19,23-24H,3-15H2,1-2H3,(H,27,28)/t16-,18-,19-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-7-piperidin-4-ylheptan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-7-piperidin-4-ylheptan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 425.57 g/mol, XLogP of 1.92, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-7-piperidin-4-ylheptan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 15927640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).