Cyclo-(L-Pro-L-Ile)
PubChem CID: 13654640
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| Compound Synonyms | 57089-60-8, Cyclo-(L-Pro-L-Ile), Cyclo(Ile-Pro), cyclo(isoleucyl-prolyl), CHEMBL499545, BDBM163708, Cyclo L-Pro-L-Ile (Fr. 1-5), ARD183733, AKOS040734722, FC165819, 1ST183733, (3S,8aS)-3-((S)-sec-Butyl)hexahydropyrrolo[1,2-a]pyrazine-1,4-dione, (3S,8aS)-3-[(2S)-butan-2-yl]-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione, (3S,8aS)-3-[(2S)-butan-2-yl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione |
|---|---|
| Topological Polar Surface Area | 49.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 290.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3S,8aS)-3-[(2S)-butan-2-yl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 1.1 |
| Is Pains | False |
| Molecular Formula | C11H18N2O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZDACRNZBFJOLTC-CIUDSAMLSA-N |
| Fcsp3 | 0.8181818181818182 |
| Rotatable Bond Count | 2.0 |
| Compound Name | Cyclo-(L-Pro-L-Ile) |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 210.137 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 210.137 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 210.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.9189173999999998 |
| Inchi | InChI=1S/C11H18N2O2/c1-3-7(2)9-11(15)13-6-4-5-8(13)10(14)12-9/h7-9H,3-6H2,1-2H3,(H,12,14)/t7-,8-,9-/m0/s1 |
| Smiles | CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N1 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Fissistigma Balansae (Plant) Rel Props:Source_db:cmaup_ingredients