JIH
Summary
| Name: | [4-[(2~{S})-3-[[3-(2-chloranylethanoylamino)phenyl]methylamino]-2-[2-(4-fluorophenyl)ethanoylamino]-3-oxidanylidene-propyl]phenyl] dihydrogen phosphate |
| Formula: | C26 H26 Cl F N3 O7 P |
| Formal charge: | 0 |
| Formula weight: | 577.926 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [4-[(2~{S})-3-[[3-(2-chloranylethanoylamino)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/C26H26ClFN3O7P/c27-15-25(33)30-21-3-1-2-19(12-21)16-29-26(34)23(31-24(32)14-18-4-8-20(28)9-5-18)13-17-6-10-22(11-7-17)38-39(35,36)37/h1-12,23H,13-16H2,(H,29,34)(H,30,33)(H,31,32)(H2,35,36,37)/t23-/m0/s1 |
| InChIKey | InChI | 1.06 | WSEFGYSEXKXLRO-QHCPKHFHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[P](O)(=O)Oc1ccc(C[C@H](NC(=O)Cc2ccc(F)cc2)C(=O)NCc3cccc(NC(=O)CCl)c3)cc1 |
| SMILES | CACTVS | 3.385 | O[P](O)(=O)Oc1ccc(C[CH](NC(=O)Cc2ccc(F)cc2)C(=O)NCc3cccc(NC(=O)CCl)c3)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)NC(=O)CCl)CNC(=O)[C@H](Cc2ccc(cc2)OP(=O)(O)O)NC(=O)Cc3ccc(cc3)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)NC(=O)CCl)CNC(=O)C(Cc2ccc(cc2)OP(=O)(O)O)NC(=O)Cc3ccc(cc3)F |
