A1EQQ
Summary
| Name: | 3-[[(~{E})-1-[3-[[2-(6-ethoxypyridin-3-yl)-5-[[(1~{R})-1-phenylpropyl]carbamoyl]pyrimidin-4-yl]amino]propylamino]-2-nitro-ethenyl]amino]propanoic acid |
| Formula: | C29 H36 N8 O6 |
| Formal charge: | 0 |
| Formula weight: | 592.646 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 3-[[(~{E})-1-[3-[[2-(6-ethoxypyridin-3-yl)-5-[[(1~{R})-1-phenylpropyl]carbamoyl]pyrimidin-4-yl]amino]propylamino]-2-nitro-ethenyl]amino]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C29H36N8O6/c1-3-23(20-9-6-5-7-10-20)35-29(40)22-18-34-27(21-11-12-25(33-17-21)43-4-2)36-28(22)32-15-8-14-30-24(19-37(41)42)31-16-13-26(38)39/h5-7,9-12,17-19,23,30-31H,3-4,8,13-16H2,1-2H3,(H,35,40)(H,38,39)(H,32,34,36)/b24-19+/t23-/m1/s1 |
| InChIKey | InChI | 1.06 | NBIFWOVULHASHW-VZQSHRDHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCOc1ccc(cn1)c2ncc(C(=O)N[C@H](CC)c3ccccc3)c(NCCCN\C(NCCC(O)=O)=C/[N+]([O-])=O)n2 |
| SMILES | CACTVS | 3.385 | CCOc1ccc(cn1)c2ncc(C(=O)N[CH](CC)c3ccccc3)c(NCCCNC(NCCC(O)=O)=C[N+]([O-])=O)n2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC[C@H](c1ccccc1)NC(=O)c2cnc(nc2NCCCN/C(=C\[N+](=O)[O-])/NCCC(=O)O)c3ccc(nc3)OCC |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC(c1ccccc1)NC(=O)c2cnc(nc2NCCCNC(=C[N+](=O)[O-])NCCC(=O)O)c3ccc(nc3)OCC |
