[(3R)-4-amino-3-cyano-2-oxopent-4-enyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
Formula:C16H19N3O5S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
[(3R)-4-amino-3-cyano-2-oxopent-4-enyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate is a drug-like molecule.
| MolName | [(3R)-4-amino-3-cyano-2-oxopent-4-enyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate |
| MolecularFormula | C16H19N3O5S2 |
| Smiles | C=C([C@@H](C(COC(C(CC1)CCN1S(c1cccs1)(=O)=O)=O)=O)C#N)N |
| InChI | InChI=1S/C16H19N3O5S2/c1-11(18)13(9-17)14(20)10-24-16(21)12-4-6-19(7-5-12)26(22,23)15-3-2-8-25-15/h2-3,8,12-13H,1,4-7,10,18H2/t13-/m0/s1 |
| InChIK | HQJGJANBNXZDFH-ZDUSSCGKSA-N |
| TotalMolweight | 397.475 |
| Molweight | 397.475 |
| MonoisotopicMass | 397.076612 |
| CLogP | 0.7068 |
| CLogS | -2.407 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 286.86 |
| Relative PSA | 0.40926 |
| PolarSurfaceArea | 167.18 |
| Druglikeness | -0.71647 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.57692 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| StereoCenters | 1 |
| Rotatable Bond | 7 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 5 |
| Sp3Atoms | 10 |
| Symmetricatoms | 3 |
| Amides | 1 |
| BasicNitrogens | 1 |
| StereoCon | this enantiomer |
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1 - [(3R)-4-amino-3-cyano-2-oxopent-4-enyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate | 2 - [(3R)-4-amino-3-cyano-2-oxopent-4-enyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
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