methyl (E)-2-[(4S,5R)-5-ethyl-1-[2-[(3S)-3-hydroxy-2-oxo-1H-indol-3-yl]ethyl]-2-oxopiperidin-4-yl]-3-methoxyprop-2-enoate
PubChem CID: 100964046
Connections displayed (default: 10).
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| Topological Polar Surface Area | 105.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 708.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | methyl (E)-2-[(4S,5R)-5-ethyl-1-[2-[(3S)-3-hydroxy-2-oxo-1H-indol-3-yl]ethyl]-2-oxopiperidin-4-yl]-3-methoxyprop-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 0.9 |
| Molecular Formula | C22H28N2O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BSZMATVWFZYBEG-PVRPFIGQSA-N |
| Fcsp3 | 0.5 |
| Logs | -3.786 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.313 |
| Compound Name | methyl (E)-2-[(4S,5R)-5-ethyl-1-[2-[(3S)-3-hydroxy-2-oxo-1H-indol-3-yl]ethyl]-2-oxopiperidin-4-yl]-3-methoxyprop-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 416.195 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 416.195 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 416.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.8233388000000015 |
| Inchi | InChI=1S/C22H28N2O6/c1-4-14-12-24(19(25)11-15(14)16(13-29-2)20(26)30-3)10-9-22(28)17-7-5-6-8-18(17)23-21(22)27/h5-8,13-15,28H,4,9-12H2,1-3H3,(H,23,27)/b16-13+/t14-,15-,22-/m0/s1 |
| Smiles | CC[C@H]1CN(C(=O)C[C@@H]1/C(=C\OC)/C(=O)OC)CC[C@@]2(C3=CC=CC=C3NC2=O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cestrum Parqui (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Monostroma Nitidum (Plant) Rel Props:Source_db:cmaup_ingredients