8TL
Summary
| Name: | propan-2-yl (3R,6S,9aS)-3-ethyl-8-(3-methylbutyl)-6-(2-methylsulfanylethyl)-4,7-bis(oxidanylidene)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate |
| Formula: | C20 H35 N3 O5 S |
| Formal charge: | 0 |
| Formula weight: | 429.574 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | propan-2-yl (3~{R},6~{S},9~{a}~{S})-3-ethyl-8-(3-methylbutyl)-6-(2-methylsulfanylethyl)-4,7-bis(oxidanylidene)-9,9~{a}-dihydro-6~{H}-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C20H35N3O5S/c1-7-16-19(25)22-15(9-11-29-6)18(24)21(10-8-13(2)3)12-17(22)23(28-16)20(26)27-14(4)5/h13-17H,7-12H2,1-6H3/t15-,16+,17-/m0/s1 |
| InChIKey | InChI | 1.03 | WWMMWXUYOOJAEO-BBWFWOEESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@H]1ON([C@H]2CN(CCC(C)C)C(=O)[C@H](CCSC)N2C1=O)C(=O)OC(C)C |
| SMILES | CACTVS | 3.385 | CC[CH]1ON([CH]2CN(CCC(C)C)C(=O)[CH](CCSC)N2C1=O)C(=O)OC(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC[C@@H]1C(=O)N2[C@H](CN(C(=O)[C@@H]2CCSC)CCC(C)C)N(O1)C(=O)OC(C)C |
| SMILES | OpenEye OEToolkits | 2.0.6 | CCC1C(=O)N2C(CN(C(=O)C2CCSC)CCC(C)C)N(O1)C(=O)OC(C)C |
