About (2S)-1-benzylsulfonyl-N-[(2S)-1-oxo-3-phenyl-1-(pyridin-3-ylmethylamino)propan-2-yl]piperidine-2-carboxamide
(2S)-1-benzylsulfonyl-N-[(2S)-1-oxo-3-phenyl-1-(pyridin-3-ylmethylamino)propan-2-yl]piperidine-2-carboxamide (PubChem CID 169192339) has the molecular formula C28H32N4O4S
and a molecular weight of 520.66 g/mol. Its IUPAC name is (2S)-1-benzylsulfonyl-N-[(2S)-1-oxo-3-phenyl-1-(pyridin-3-ylmethylamino)propan-2-yl]piperidine-2-carboxamide.
Molecular Properties
| Compound Name | (2S)-1-benzylsulfonyl-N-[(2S)-1-oxo-3-phenyl-1-(pyridin-3-ylmethylamino)propan-2-yl]piperidine-2-carboxamide |
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| PubChem CID | 169192339 |
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| Molecular Formula | C28H32N4O4S |
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| Molecular Weight | 520.66 g/mol |
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| Exact Mass | 520.21 |
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| IUPAC Name | (2S)-1-benzylsulfonyl-N-[(2S)-1-oxo-3-phenyl-1-(pyridin-3-ylmethylamino)propan-2-yl]piperidine-2-carboxamide |
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| SMILES | O=C(NCc1cccnc1)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCCN1S(=O)(=O)Cc1ccccc1 |
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| InChI | InChI=1S/C28H32N4O4S/c33-27(30-20-24-14-9-16-29-19-24)25(18-22-10-3-1-4-11-22)31-28(34)26-15-7-8-17-32(26)37(35,36)21-23-12-5-2-6-13-23/h1-6,9-14,16,19,25-26H,7-8,15,17-18,20-21H2,(H,30,33)(H,31,34)/t25-,26-/m0/s1 |
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| InChIKey | LMJKJLOIXRKFPW-UIOOFZCWSA-N |
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| XLogP | 2.81 |
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| TPSA | 108.47 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 520.66 |
| LogP ≤ 5 | 2.81 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of (2S)-1-benzylsulfonyl-N-[(2S)-1-oxo-3-phenyl-1-(pyridin-3-ylmethylamino)propan-2-yl]piperidine-2-carboxamide?
The IUPAC name of (2S)-1-benzylsulfonyl-N-[(2S)-1-oxo-3-phenyl-1-(pyridin-3-ylmethylamino)propan-2-yl]piperidine-2-carboxamide (CID 169192339) is (2S)-1-benzylsulfonyl-N-[(2S)-1-oxo-3-phenyl-1-(pyridin-3-ylmethylamino)propan-2-yl]piperidine-2-carboxamide.
What is the SMILES notation for (2S)-1-benzylsulfonyl-N-[(2S)-1-oxo-3-phenyl-1-(pyridin-3-ylmethylamino)propan-2-yl]piperidine-2-carboxamide?
The canonical SMILES for (2S)-1-benzylsulfonyl-N-[(2S)-1-oxo-3-phenyl-1-(pyridin-3-ylmethylamino)propan-2-yl]piperidine-2-carboxamide is O=C(NCc1cccnc1)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCCN1S(=O)(=O)Cc1ccccc1.
What is the InChIKey of (2S)-1-benzylsulfonyl-N-[(2S)-1-oxo-3-phenyl-1-(pyridin-3-ylmethylamino)propan-2-yl]piperidine-2-carboxamide?
The InChIKey is LMJKJLOIXRKFPW-UIOOFZCWSA-N. The full InChI is InChI=1S/C28H32N4O4S/c33-27(30-20-24-14-9-16-29-19-24)25(18-22-10-3-1-4-11-22)31-28(34)26-15-7-8-17-32(26)37(35,36)21-23-12-5-2-6-13-23/h1-6,9-14,16,19,25-26H,7-8,15,17-18,20-21H2,(H,30,33)(H,31,34)/t25-,26-/m0/s1.
What are the key properties of (2S)-1-benzylsulfonyl-N-[(2S)-1-oxo-3-phenyl-1-(pyridin-3-ylmethylamino)propan-2-yl]piperidine-2-carboxamide?
(2S)-1-benzylsulfonyl-N-[(2S)-1-oxo-3-phenyl-1-(pyridin-3-ylmethylamino)propan-2-yl]piperidine-2-carboxamide has a molecular weight of 520.66 g/mol, XLogP of 2.81, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-benzylsulfonyl-N-[(2S)-1-oxo-3-phenyl-1-(pyridin-3-ylmethylamino)propan-2-yl]piperidine-2-carboxamide is sourced from PubChem (CID 169192339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).