(3R)-4,4,4-trichloro-N,3-dimethyl-N-[(2R,4R)-5,5,5-trichloro-4-methyl-1-[[(1R)-1-(1,3-thiazol-2-yl)ethyl]amino]pentan-2-yl]butanamide
PubChem CID: 163191189
Connections displayed (default: 10).
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| Topological Polar Surface Area | 73.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 502.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3R)-4,4,4-trichloro-N,3-dimethyl-N-[(2R,4R)-5,5,5-trichloro-4-methyl-1-[[(1R)-1-(1,3-thiazol-2-yl)ethyl]amino]pentan-2-yl]butanamide |
| Prediction Hob | 1.0 |
| Xlogp | 5.9 |
| Molecular Formula | C17H25Cl6N3OS |
| Prediction Swissadme | 0.0 |
| Inchi Key | YHEHHHIOCICHNO-FDYHWXHSSA-N |
| Fcsp3 | 0.7647058823529411 |
| Logs | -4.273 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.94 |
| Compound Name | (3R)-4,4,4-trichloro-N,3-dimethyl-N-[(2R,4R)-5,5,5-trichloro-4-methyl-1-[[(1R)-1-(1,3-thiazol-2-yl)ethyl]amino]pentan-2-yl]butanamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 530.982 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 528.985 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 532.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.196733257142857 |
| Inchi | InChI=1S/C17H25Cl6N3OS/c1-10(16(18,19)20)7-13(9-25-12(3)15-24-5-6-28-15)26(4)14(27)8-11(2)17(21,22)23/h5-6,10-13,25H,7-9H2,1-4H3/t10-,11-,12-,13-/m1/s1 |
| Smiles | C[C@H](C[C@H](CN[C@H](C)C1=NC=CS1)N(C)C(=O)C[C@@H](C)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl |
| 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 Dioscorea Futschauensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Dorstenia Barnimiana (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Oxybasis Urbica (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Rubia Ustulata (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Sedum Forsterianum (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Uvaria Mocoli (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Verbascum Georgicum (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Viguiera Cordifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Zieria Chevalieri (Plant) Rel Props:Source_db:cmaup_ingredients