LLD
Summary
| Name: | 2-(pyridin-3-ylcarbonylamino)ethyl (2~{S})-1-(phenylmethyl)sulfonylpiperidine-2-carboxylate |
| Formula: | C21 H25 N3 O5 S |
| Formal charge: | 0 |
| Formula weight: | 431.505 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 2-(pyridin-3-ylcarbonylamino)ethyl (2~{S})-1-(phenylmethyl)sulfonylpiperidine-2-carboxylate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C21H25N3O5S/c25-20(18-9-6-11-22-15-18)23-12-14-29-21(26)19-10-4-5-13-24(19)30(27,28)16-17-7-2-1-3-8-17/h1-3,6-9,11,15,19H,4-5,10,12-14,16H2,(H,23,25)/t19-/m0/s1 |
| InChIKey | InChI | 1.03 | YBYJEZJXJIOQAP-IBGZPJMESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O=C(NCCOC(=O)[C@@H]1CCCCN1[S](=O)(=O)Cc2ccccc2)c3cccnc3 |
| SMILES | CACTVS | 3.385 | O=C(NCCOC(=O)[CH]1CCCCN1[S](=O)(=O)Cc2ccccc2)c3cccnc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)CS(=O)(=O)N2CCCC[C@H]2C(=O)OCCNC(=O)c3cccnc3 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)CS(=O)(=O)N2CCCCC2C(=O)OCCNC(=O)c3cccnc3 |
