(3R,6R)-1,4-dimethyl-3-[[4-[(E)-3-methylbut-1-enoxy]phenyl]methyl]-3,6-bis(methylsulfanyl)piperazine-2,5-dione
PubChem CID: 163189036
Connections displayed (default: 10).
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| Topological Polar Surface Area | 100.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 561.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3R,6R)-1,4-dimethyl-3-[[4-[(E)-3-methylbut-1-enoxy]phenyl]methyl]-3,6-bis(methylsulfanyl)piperazine-2,5-dione |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C20H28N2O3S2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FYVTYAYYGILDIR-KALAYHLKSA-N |
| Fcsp3 | 0.5 |
| Logs | -4.573 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.887 |
| Compound Name | (3R,6R)-1,4-dimethyl-3-[[4-[(E)-3-methylbut-1-enoxy]phenyl]methyl]-3,6-bis(methylsulfanyl)piperazine-2,5-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 408.154 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 408.154 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 408.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.501196244444444 |
| Inchi | InChI=1S/C20H28N2O3S2/c1-14(2)11-12-25-16-9-7-15(8-10-16)13-20(27-6)19(24)21(3)18(26-5)17(23)22(20)4/h7-12,14,18H,13H2,1-6H3/b12-11+/t18-,20-/m1/s1 |
| Smiles | CC(C)/C=C/OC1=CC=C(C=C1)C[C@]2(C(=O)N([C@@H](C(=O)N2C)SC)C)SC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aristolochia Indica (Plant) Rel Props:Source_db:cmaup_ingredients