JI0
Summary
| Name: | [4-[(2~{S})-3-[(3-ethyl-4-fluoranyl-phenyl)methylamino]-2-[2-(4-fluorophenyl)ethanoylamino]-3-oxidanylidene-propyl]phenyl] dihydrogen phosphate |
| Formula: | C26 H27 F2 N2 O6 P |
| Formal charge: | 0 |
| Formula weight: | 532.473 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [4-[(2~{S})-3-[(3-ethyl-4-fluoranyl-phenyl)methylamino]-2-[2-(4-fluorophenyl)ethanoylamino]-3-oxidanylidene-propyl]phenyl] dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C26H27F2N2O6P/c1-2-20-13-19(7-12-23(20)28)16-29-26(32)24(30-25(31)15-18-3-8-21(27)9-4-18)14-17-5-10-22(11-6-17)36-37(33,34)35/h3-13,24H,2,14-16H2,1H3,(H,29,32)(H,30,31)(H2,33,34,35)/t24-/m0/s1 |
| InChIKey | InChI | 1.06 | CMSIRRVKRDBENU-DEOSSOPVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCc1cc(CNC(=O)[C@H](Cc2ccc(O[P](O)(O)=O)cc2)NC(=O)Cc3ccc(F)cc3)ccc1F |
| SMILES | CACTVS | 3.385 | CCc1cc(CNC(=O)[CH](Cc2ccc(O[P](O)(O)=O)cc2)NC(=O)Cc3ccc(F)cc3)ccc1F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCc1cc(ccc1F)CNC(=O)[C@H](Cc2ccc(cc2)OP(=O)(O)O)NC(=O)Cc3ccc(cc3)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCc1cc(ccc1F)CNC(=O)C(Cc2ccc(cc2)OP(=O)(O)O)NC(=O)Cc3ccc(cc3)F |
