OJH
Summary
| Name: | ~{N}-[4-bromanyl-3-[(3~{S})-3-methylpyrrolidin-1-yl]sulfonyl-phenyl]-2-[(4~{R})-4-cyclopropyl-4-methyl-2,5-bis(oxidanylidene)imidazolidin-1-yl]ethanamide |
| Formula: | C20 H25 Br N4 O5 S |
| Formal charge: | 0 |
| Formula weight: | 513.405 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[4-bromanyl-3-[(3~{S})-3-methylpyrrolidin-1-yl]sulfonyl-phenyl]-2-[(4~{R})-4-cyclopropyl-4-methyl-2,5-bis(oxidanylidene)imidazolidin-1-yl]ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C20H25BrN4O5S/c1-12-7-8-24(10-12)31(29,30)16-9-14(5-6-15(16)21)22-17(26)11-25-18(27)20(2,13-3-4-13)23-19(25)28/h5-6,9,12-13H,3-4,7-8,10-11H2,1-2H3,(H,22,26)(H,23,28)/t12-,20+/m0/s1 |
| InChIKey | InChI | 1.03 | XHAYAQCABOVSNX-FKIZINRSSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1CCN(C1)[S](=O)(=O)c2cc(NC(=O)CN3C(=O)N[C@](C)(C4CC4)C3=O)ccc2Br |
| SMILES | CACTVS | 3.385 | C[CH]1CCN(C1)[S](=O)(=O)c2cc(NC(=O)CN3C(=O)N[C](C)(C4CC4)C3=O)ccc2Br |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H]1CCN(C1)S(=O)(=O)c2cc(ccc2Br)NC(=O)CN3C(=O)[C@@](NC3=O)(C)C4CC4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1CCN(C1)S(=O)(=O)c2cc(ccc2Br)NC(=O)CN3C(=O)C(NC3=O)(C)C4CC4 |
