XKQ
Summary
| Name: | methyl {(2S)-1-[(1S,3aR,6aS)-1-{[(2R,3S)-6,6-difluoro-2-hydroxy-1-(methylamino)-1-oxoheptan-3-yl]carbamoyl}hexahydrocyclopenta[c]pyrrol-2(1H)-yl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate |
| Formula: | C24 H40 F2 N4 O6 |
| Formal charge: | 0 |
| Formula weight: | 518.594 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | methyl {(2S)-1-[(1S,3aR,6aS)-1-{[(2R,3S)-6,6-difluoro-2-hydroxy-1-(methylamino)-1-oxoheptan-3-yl]carbamoyl}hexahydrocyclopenta[c]pyrrol-2(1H)-yl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate (non-preferred name) |
| OpenEye OEToolkits | 2.0.7 | methyl ~{N}-[(2~{S})-1-[(3~{S},3~{a}~{S},6~{a}~{R})-3-[[(2~{R},3~{S})-6,6-bis(fluoranyl)-1-(methylamino)-2-oxidanyl-1-oxidanylidene-heptan-3-yl]carbamoyl]-3,3~{a},4,5,6,6~{a}-hexahydro-1~{H}-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CNC(=O)C(O)C(CCC(C)(F)F)NC(=O)C1C2CCCC2CN1C(=O)C(NC(=O)OC)C(C)(C)C |
| InChI | InChI | 1.06 | InChI=1S/C24H40F2N4O6/c1-23(2,3)18(29-22(35)36-6)21(34)30-12-13-8-7-9-14(13)16(30)19(32)28-15(10-11-24(4,25)26)17(31)20(33)27-5/h13-18,31H,7-12H2,1-6H3,(H,27,33)(H,28,32)(H,29,35)/t13-,14-,15-,16-,17+,18+/m0/s1 |
| InChIKey | InChI | 1.06 | WQJQYHZGBBCHOT-UXJCHEOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CNC(=O)[C@H](O)[C@H](CCC(C)(F)F)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)OC)C(C)(C)C |
| SMILES | CACTVS | 3.385 | CNC(=O)[CH](O)[CH](CCC(C)(F)F)NC(=O)[CH]1[CH]2CCC[CH]2CN1C(=O)[CH](NC(=O)OC)C(C)(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)(C)[C@@H](C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)N[C@@H](CCC(C)(F)F)[C@H](C(=O)NC)O)NC(=O)OC |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)(C)C(C(=O)N1CC2CCCC2C1C(=O)NC(CCC(C)(F)F)C(C(=O)NC)O)NC(=O)OC |
