KEB
Summary
| Name: | (3~{S},6~{S})-3-[(3,5-dimethyl-4-oxidanyl-phenyl)methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione |
| Formula: | C20 H22 N2 O4 |
| Formal charge: | 0 |
| Formula weight: | 354.4 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (3~{S},6~{S})-3-[(3,5-dimethyl-4-oxidanyl-phenyl)methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C20H22N2O4/c1-11-7-14(8-12(2)18(11)24)10-17-20(26)21-16(19(25)22-17)9-13-3-5-15(23)6-4-13/h3-8,16-17,23-24H,9-10H2,1-2H3,(H,21,26)(H,22,25)/t16-,17-/m0/s1 |
| InChIKey | InChI | 1.03 | UCEYENNEMBTPOB-IRXDYDNUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1cc(C[C@@H]2NC(=O)[C@H](Cc3ccc(O)cc3)NC2=O)cc(C)c1O |
| SMILES | CACTVS | 3.385 | Cc1cc(C[CH]2NC(=O)[CH](Cc3ccc(O)cc3)NC2=O)cc(C)c1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cc(cc(c1O)C)C[C@H]2C(=O)N[C@H](C(=O)N2)Cc3ccc(cc3)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cc(cc(c1O)C)CC2C(=O)NC(C(=O)N2)Cc3ccc(cc3)O |
