P8U
Summary
| Name: | [(1~{S},2~{R})-2-cyclohexylcyclopropyl]methyl ~{N}-[(2~{S})-1-[[(1~{S},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate |
| Formula: | C24 H42 N3 O8 S |
| Formal charge: | 1 |
| Formula weight: | 532.671 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [(1~{S},2~{R})-2-cyclohexylcyclopropyl]methyl ~{N}-[(2~{S})-1-[[(1~{S},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C24H40N3O8S/c1-14(2)10-19(27-24(31)35-13-17-11-18(17)15-6-4-3-5-7-15)22(29)26-20(23(30)36(32,33)34)12-16-8-9-25-21(16)28/h14-20,23,30H,3-13H2,1-2H3,(H3-2,25,26,27,28,29,31,32,33,34)/q-1/p+2/t16-,17+,18+,19-,20-,23-/m0/s1 |
| InChIKey | InChI | 1.03 | BNNIGFVXMNVYNU-MWOXCZGJSA-P |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C[C@H](NC(=O)OC[C@H]1C[C@@H]1C2CCCCC2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H](O)[S+](O)(O)=O |
| SMILES | CACTVS | 3.385 | CC(C)C[CH](NC(=O)OC[CH]1C[CH]1C2CCCCC2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)[S+](O)(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@@H](O)[S+](=O)(O)O)NC(=O)OC[C@H]2C[C@@H]2C3CCCCC3 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)[S+](=O)(O)O)NC(=O)OCC2CC2C3CCCCC3 |
