KXL
Summary
| Name: | (2S)-N-[(2S)-1-(dimethylamino)-1-oxidanylidene-3-phenyl-propan-2-yl]-2-oxidanyl-N'-(2-pyridin-2-ylethyl)butanediamide |
| Formula: | C22 H28 N4 O4 |
| Formal charge: | 0 |
| Formula weight: | 412.482 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-~{N}-[(2~{S})-1-(dimethylamino)-1-oxidanylidene-3-phenyl-propan-2-yl]-2-oxidanyl-~{N}'-(2-pyridin-2-ylethyl)butanediamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C22H28N4O4/c1-26(2)22(30)18(14-16-8-4-3-5-9-16)25-21(29)19(27)15-20(28)24-13-11-17-10-6-7-12-23-17/h3-10,12,18-19,27H,11,13-15H2,1-2H3,(H,24,28)(H,25,29)/t18-,19-/m0/s1 |
| InChIKey | InChI | 1.06 | WUIQDGGROZLMJW-OALUTQOASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](O)CC(=O)NCCc2ccccn2 |
| SMILES | CACTVS | 3.385 | CN(C)C(=O)[CH](Cc1ccccc1)NC(=O)[CH](O)CC(=O)NCCc2ccccn2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)NCCc2ccccn2)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN(C)C(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)NCCc2ccccn2)O |
