(2S,4S)-1-[5-(4-benzylpiperidin-1-yl)sulfonylpyridin-2-yl]-4-hydroxypyrrolidine-2-carboxamide
Formula:C22H28N4O4S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(2S,4S)-1-[5-(4-benzylpiperidin-1-yl)sulfonylpyridin-2-yl]-4-hydroxypyrrolidine-2-carboxamide is a drug-like molecule.
| MolName | (2S,4S)-1-[5-(4-benzylpiperidin-1-yl)sulfonylpyridin-2-yl]-4-hydroxypyrrolidine-2-carboxamide |
| MolecularFormula | C22H28N4O4S |
| Smiles | NC([C@H](C[C@@H](C1)O)N1c(cc1)ncc1S(N1CCC(Cc2ccccc2)CC1)(=O)=O)=O |
| InChI | InChI=1S/C22H28N4O4S/c23-22(28)20-13-18(27)15-26(20)21-7-6-19(14-24-21)31(29,30)25-10-8-17(9-11-25)12-16-4-2-1-3-5-16/h1-7,14,17-18,20,27H,8-13,15H2,(H2,23,28)/t18-,20+/m1/s1 |
| InChIK | DYLPJOVBHYFQQY-QUCCMNQESA-N |
| TotalMolweight | 444.554 |
| Molweight | 444.554 |
| MonoisotopicMass | 444.183126 |
| CLogP | 1.2176 |
| CLogS | -2.988 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 320.4 |
| Relative PSA | 0.27484 |
| PolarSurfaceArea | 125.21 |
| Druglikeness | 7.7136 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.58065 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 2 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 12 |
| Symmetricatoms | 5 |
| Amides | 2 |
| Aromatic Nitrogens | 1 |
| StereoCon | this enantiomer |
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1 - (2S,4S)-1-[5-(4-benzylpiperidin-1-yl)sulfonylpyridin-2-yl]-4-hydroxypyrrolidine-2-carboxamide | 2 - (2S,4S)-1-[5-(4-benzylpiperidin-1-yl)sulfonylpyridin-2-yl]-4-hydroxypyrrolidine-2-carboxamide
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