A1JG4
Summary
| Name: | ~{N}'-cyclopentyl-~{N}-[2-[(1~{R},9~{R},10~{S})-10-oxidanyl-12-oxa-8-azatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,5-trien-4-yl]ethyl]ethanediamide |
| Formula: | C20 H27 N3 O4 |
| Formal charge: | 0 |
| Formula weight: | 373.446 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}'-cyclopentyl-~{N}-[2-[(1~{R},9~{R},10~{S})-10-oxidanyl-12-oxa-8-azatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,5-trien-4-yl]ethyl]ethanediamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C20H27N3O4/c24-17-11-27-18-10-16(17)23-15-6-5-12(9-14(15)18)7-8-21-19(25)20(26)22-13-3-1-2-4-13/h5-6,9,13,16-18,23-24H,1-4,7-8,10-11H2,(H,21,25)(H,22,26)/t16-,17-,18-/m1/s1 |
| InChIKey | InChI | 1.06 | TWJNDXFEOOUBGG-KZNAEPCWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@@H]1CO[C@@H]2C[C@H]1Nc3ccc(CCNC(=O)C(=O)NC4CCCC4)cc23 |
| SMILES | CACTVS | 3.385 | O[CH]1CO[CH]2C[CH]1Nc3ccc(CCNC(=O)C(=O)NC4CCCC4)cc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc2c(cc1CCNC(=O)C(=O)NC3CCCC3)[C@H]4C[C@@H](N2)[C@@H](CO4)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc2c(cc1CCNC(=O)C(=O)NC3CCCC3)C4CC(N2)C(CO4)O |
