X83
Summary
| Name: | methyl {(2S)-1-[(1S,3aR,6aS)-1-{[(2R,3S,6R)-6-fluoro-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 H41 F N4 O6 |
| Formal charge: | 0 |
| Formula weight: | 500.604 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | methyl {(2S)-1-[(1S,3aR,6aS)-1-{[(2R,3S,6R)-6-fluoro-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~{R})-6-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)NC(=O)C1C2CCCC2CN1C(=O)C(NC(=O)OC)C(C)(C)C |
| InChI | InChI | 1.06 | InChI=1S/C24H41FN4O6/c1-13(25)10-11-16(18(30)21(32)26-5)27-20(31)17-15-9-7-8-14(15)12-29(17)22(33)19(24(2,3)4)28-23(34)35-6/h13-19,30H,7-12H2,1-6H3,(H,26,32)(H,27,31)(H,28,34)/t13-,14+,15+,16+,17+,18-,19-/m1/s1 |
| InChIKey | InChI | 1.06 | RMJXELKXXMTVDO-JXBLTTDBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CNC(=O)[C@H](O)[C@H](CC[C@@H](C)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](CC[CH](C)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 | C[C@H](CC[C@@H]([C@H](C(=O)NC)O)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OC)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(CCC(C(C(=O)NC)O)NC(=O)C1C2CCCC2CN1C(=O)C(C(C)(C)C)NC(=O)OC)F |
