8SW
Summary
| Name: | ~{N}-[2-[[(2~{S})-2-[[2,3-bis(oxidanyl)phenyl]carbonylamino]-3-[[(2~{S})-2-[[2,3-bis(oxidanyl)phenyl]carbonylamino]-3-oxidanylidene-3-(prop-2-ynylamino)propyl]amino]-3-oxidanylidene-propyl]amino]-2-oxidanylidene-ethyl]-2,3-bis(oxidanyl)benzamide |
| Formula: | C32 H32 N6 O12 |
| Formal charge: | 0 |
| Formula weight: | 692.629 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | ~{N}-[2-[[(2~{S})-2-[[2,3-bis(oxidanyl)phenyl]carbonylamino]-3-[[(2~{S})-2-[[2,3-bis(oxidanyl)phenyl]carbonylamino]-3-oxidanylidene-3-(prop-2-ynylamino)propyl]amino]-3-oxidanylidene-propyl]amino]-2-oxidanylidene-ethyl]-2,3-bis(oxidanyl)benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C32H32N6O12/c1-2-12-33-31(49)20(38-30(48)18-8-5-11-23(41)27(18)45)14-35-32(50)19(37-29(47)17-7-4-10-22(40)26(17)44)13-34-24(42)15-36-28(46)16-6-3-9-21(39)25(16)43/h1,3-11,19-20,39-41,43-45H,12-15H2,(H,33,49)(H,34,42)(H,35,50)(H,36,46)(H,37,47)(H,38,48)/t19-,20-/m0/s1 |
| InChIKey | InChI | 1.03 | XJMZSRWAQFOMTB-PMACEKPBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Oc1cccc(C(=O)NCC(=O)NC[C@H](NC(=O)c2cccc(O)c2O)C(=O)NC[C@H](NC(=O)c3cccc(O)c3O)C(=O)NCC#C)c1O |
| SMILES | CACTVS | 3.385 | Oc1cccc(C(=O)NCC(=O)NC[CH](NC(=O)c2cccc(O)c2O)C(=O)NC[CH](NC(=O)c3cccc(O)c3O)C(=O)NCC#C)c1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C#CCNC(=O)[C@H](CNC(=O)[C@H](CNC(=O)CNC(=O)c1cccc(c1O)O)NC(=O)c2cccc(c2O)O)NC(=O)c3cccc(c3O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | C#CCNC(=O)C(CNC(=O)C(CNC(=O)CNC(=O)c1cccc(c1O)O)NC(=O)c2cccc(c2O)O)NC(=O)c3cccc(c3O)O |
