A1JPR
Summary
| Name: | ~{N}-[2-[3-[[1-[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]-2,5-bis(oxidanylidene)pyrrol-3-yl]amino]phenyl]propan-2-yl]-2-[(3-chloranyl-4-methyl-phenyl)amino]ethanamide |
| Formula: | C27 H28 Cl N5 O5 |
| Formal charge: | 0 |
| Formula weight: | 537.995 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[2-[3-[[1-[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]-2,5-bis(oxidanylidene)pyrrol-3-yl]amino]phenyl]propan-2-yl]-2-[(3-chloranyl-4-methyl-phenyl)amino]ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C27H28ClN5O5/c1-15-7-8-17(12-19(15)28)29-14-23(35)32-27(2,3)16-5-4-6-18(11-16)30-20-13-24(36)33(26(20)38)21-9-10-22(34)31-25(21)37/h4-8,11-13,21,29-30H,9-10,14H2,1-3H3,(H,32,35)(H,31,34,37)/t21-/m0/s1 |
| InChIKey | InChI | 1.06 | MSILORVPJOTZRH-NRFANRHFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1ccc(NCC(=O)NC(C)(C)c2cccc(NC3=CC(=O)N([C@H]4CCC(=O)NC4=O)C3=O)c2)cc1Cl |
| SMILES | CACTVS | 3.385 | Cc1ccc(NCC(=O)NC(C)(C)c2cccc(NC3=CC(=O)N([CH]4CCC(=O)NC4=O)C3=O)c2)cc1Cl |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1ccc(cc1Cl)NCC(=O)NC(C)(C)c2cccc(c2)NC3=CC(=O)N(C3=O)[C@H]4CCC(=O)NC4=O |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1ccc(cc1Cl)NCC(=O)NC(C)(C)c2cccc(c2)NC3=CC(=O)N(C3=O)C4CCC(=O)NC4=O |
