KFE
Summary
| Name: | (2~{S},3~{R},4~{S},5~{R})-~{N}-[5-(1-adamantylmethoxy)pentyl]-5-(hydroxymethyl)-3,4-bis(oxidanyl)pyrrolidine-2-carboxamide |
| Formula: | C22 H38 N2 O5 |
| Formal charge: | 0 |
| Formula weight: | 410.548 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S},3~{R},4~{S},5~{R})-~{N}-[5-(1-adamantylmethoxy)pentyl]-5-(hydroxymethyl)-3,4-bis(oxidanyl)pyrrolidine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C22H38N2O5/c25-12-17-19(26)20(27)18(24-17)21(28)23-4-2-1-3-5-29-13-22-9-14-6-15(10-22)8-16(7-14)11-22/h14-20,24-27H,1-13H2,(H,23,28)/t14-,15+,16-,17-,18+,19+,20-,22-/m1/s1 |
| InChIKey | InChI | 1.03 | FWDXUUZGNWBLMB-HHSJJDFHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC[C@H]1N[C@@H]([C@@H](O)[C@H]1O)C(=O)NCCCCCOCC23CC4CC(CC(C4)C2)C3 |
| SMILES | CACTVS | 3.385 | OC[CH]1N[CH]([CH](O)[CH]1O)C(=O)NCCCCCOCC23CC4CC(CC(C4)C2)C3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C1C2CC3CC1CC(C2)(C3)COCCCCCNC(=O)[C@@H]4[C@H]([C@H]([C@H](N4)CO)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | C1C2CC3CC1CC(C2)(C3)COCCCCCNC(=O)C4C(C(C(N4)CO)O)O |
