8T2
Summary
| Name: | ~{N}-[(5~{S})-5-[[2,3-bis(oxidanyl)phenyl]carbonylamino]-6-[4-[[2,3-bis(oxidanyl)phenyl]carbonylamino]butylamino]-6-oxidanylidene-hexyl]-2,3-bis(oxidanyl)benzamide |
| Formula: | C31 H36 N4 O10 |
| Formal charge: | 0 |
| Formula weight: | 624.638 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | ~{N}-[(5~{S})-5-[[2,3-bis(oxidanyl)phenyl]carbonylamino]-6-[4-[[2,3-bis(oxidanyl)phenyl]carbonylamino]butylamino]-6-oxidanylidene-hexyl]-2,3-bis(oxidanyl)benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C31H36N4O10/c36-22-12-5-8-18(25(22)39)28(42)32-15-2-1-11-21(35-30(44)20-10-7-14-24(38)27(20)41)31(45)34-17-4-3-16-33-29(43)19-9-6-13-23(37)26(19)40/h5-10,12-14,21,36-41H,1-4,11,15-17H2,(H,32,42)(H,33,43)(H,34,45)(H,35,44)/t21-/m0/s1 |
| InChIKey | InChI | 1.03 | FRTUVWLJPRMTFC-NRFANRHFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Oc1cccc(C(=O)NCCCCNC(=O)[C@H](CCCCNC(=O)c2cccc(O)c2O)NC(=O)c3cccc(O)c3O)c1O |
| SMILES | CACTVS | 3.385 | Oc1cccc(C(=O)NCCCCNC(=O)[CH](CCCCNC(=O)c2cccc(O)c2O)NC(=O)c3cccc(O)c3O)c1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1cc(c(c(c1)O)O)C(=O)NCCCC[C@@H](C(=O)NCCCCNC(=O)c2cccc(c2O)O)NC(=O)c3cccc(c3O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1cc(c(c(c1)O)O)C(=O)NCCCCC(C(=O)NCCCCNC(=O)c2cccc(c2O)O)NC(=O)c3cccc(c3O)O |
