Q62
Summary
| Name: | ~{N}-[(5~{S})-5-[[2,3-bis(oxidanyl)phenyl]carbonylamino]-6-oxidanylidene-6-(prop-2-ynylamino)hexyl]-2,3-bis(oxidanyl)benzamide |
| Formula: | C23 H25 N3 O7 |
| Formal charge: | 0 |
| Formula weight: | 455.461 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[(5~{S})-5-[[2,3-bis(oxidanyl)phenyl]carbonylamino]-6-oxidanylidene-6-(prop-2-ynylamino)hexyl]-2,3-bis(oxidanyl)benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C23H25N3O7/c1-2-12-24-23(33)16(26-22(32)15-8-6-11-18(28)20(15)30)9-3-4-13-25-21(31)14-7-5-10-17(27)19(14)29/h1,5-8,10-11,16,27-30H,3-4,9,12-13H2,(H,24,33)(H,25,31)(H,26,32)/t16-/m0/s1 |
| InChIKey | InChI | 1.03 | PCGZMSMZUKWVQZ-INIZCTEOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Oc1cccc(C(=O)NCCCC[C@H](NC(=O)c2cccc(O)c2O)C(=O)NCC#C)c1O |
| SMILES | CACTVS | 3.385 | Oc1cccc(C(=O)NCCCC[CH](NC(=O)c2cccc(O)c2O)C(=O)NCC#C)c1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C#CCNC(=O)[C@H](CCCCNC(=O)c1cccc(c1O)O)NC(=O)c2cccc(c2O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | C#CCNC(=O)C(CCCCNC(=O)c1cccc(c1O)O)NC(=O)c2cccc(c2O)O |
