(3S)-4,4,4-trichloro-3-methyl-N-[(2S,4S)-5,5,5-trichloro-1-[(2S)-3-methoxy-2-methyl-5-oxo-2H-pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]butanamide
PubChem CID: 101657550
Connections displayed (default: 10).
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| Topological Polar Surface Area | 75.7 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 674.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3S)-4,4,4-trichloro-3-methyl-N-[(2S,4S)-5,5,5-trichloro-1-[(2S)-3-methoxy-2-methyl-5-oxo-2H-pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]butanamide |
| Prediction Hob | 1.0 |
| Xlogp | 4.7 |
| Molecular Formula | C17H22Cl6N2O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RVHNPGVMQFYYJY-NAKRPEOUSA-N |
| Fcsp3 | 0.7058823529411765 |
| Logs | -3.166 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.187 |
| Compound Name | (3S)-4,4,4-trichloro-3-methyl-N-[(2S,4S)-5,5,5-trichloro-1-[(2S)-3-methoxy-2-methyl-5-oxo-2H-pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]butanamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 529.968 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 527.971 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 531.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.742464199999999 |
| Inchi | InChI=1S/C17H22Cl6N2O4/c1-8(16(18,19)20)5-11(24-13(26)6-9(2)17(21,22)23)15(28)25-10(3)12(29-4)7-14(25)27/h7-11H,5-6H2,1-4H3,(H,24,26)/t8-,9-,10-,11-/m0/s1 |
| Smiles | C[C@H]1C(=CC(=O)N1C(=O)[C@H](C[C@H](C)C(Cl)(Cl)Cl)NC(=O)C[C@H](C)C(Cl)(Cl)Cl)OC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Achillea Leptophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Alibertia Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Dioscorea Futschauensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Dorstenia Barnimiana (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Oxybasis Urbica (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Rubia Ustulata (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Sedum Forsterianum (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Uvaria Mocoli (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Verbascum Georgicum (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Viguiera Cordifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Zieria Chevalieri (Plant) Rel Props:Source_db:cmaup_ingredients