A1LV3
Summary
| Name: | (2~{R})-2-[[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-5-chloranyl-4-[[2-fluoranyl-3-[3-[3-(4-oxidanylpiperidin-1-yl)propoxy]phenyl]phenyl]methoxy]phenyl]methylamino]-3-oxidanyl-propanoic acid |
| Formula: | C38 H40 Cl F N4 O8 |
| Formal charge: | 0 |
| Formula weight: | 735.198 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{R})-2-[[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-5-chloranyl-4-[[2-fluoranyl-3-[3-[3-(4-oxidanylpiperidin-1-yl)propoxy]phenyl]phenyl]methoxy]phenyl]methylamino]-3-oxidanyl-propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C38H40ClFN4O8/c39-31-18-27(20-41-34(21-45)38(47)48)35(50-22-24-8-9-32-33(16-24)43-52-42-32)19-36(31)51-23-26-5-2-7-30(37(26)40)25-4-1-6-29(17-25)49-15-3-12-44-13-10-28(46)11-14-44/h1-2,4-9,16-19,28,34,41,45-46H,3,10-15,20-23H2,(H,47,48)/t34-/m1/s1 |
| InChIKey | InChI | 1.06 | CVHGLSHXHMFDJX-UUWRZZSWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC[C@@H](NCc1cc(Cl)c(OCc2cccc(c2F)c3cccc(OCCCN4CCC(O)CC4)c3)cc1OCc5ccc6nonc6c5)C(O)=O |
| SMILES | CACTVS | 3.385 | OC[CH](NCc1cc(Cl)c(OCc2cccc(c2F)c3cccc(OCCCN4CCC(O)CC4)c3)cc1OCc5ccc6nonc6c5)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)OCCCN2CCC(CC2)O)c3cccc(c3F)COc4cc(c(cc4Cl)CN[C@H](CO)C(=O)O)OCc5ccc6c(c5)non6 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)OCCCN2CCC(CC2)O)c3cccc(c3F)COc4cc(c(cc4Cl)CNC(CO)C(=O)O)OCc5ccc6c(c5)non6 |
