![Diisopropyl-[3-[L-4-methyl-1-oxo-1-(4-(trifluoromethyl)-phenylamino)-pentan-2-yl]-thioureido]-(phenyl)-methylphosphonate](/api/spectrum/DuiGyCPX3hA/structure.png?h=300&w=458 "Diisopropyl-[3-[L-4-methyl-1-oxo-1-(4-(trifluoromethyl)-phenylamino)-pentan-2-yl]-thioureido]-(phenyl)-methylphosphonate")
| SpectraBase Compound ID | 3UCLVgMudrR |
|---|---|
| InChI | InChI=1S/C28H39F3N3O4PS/c1-18(2)16-24(25(35)32-17-21-12-14-23(15-13-21)28(29,30)31)33-27(40)34-26(22-10-8-7-9-11-22)39(36,37-19(3)4)38-20(5)6/h7-15,18-20,24,26H,16-17H2,1-6H3,(H,32,35)(H2,33,34,40)/t24-,26?/m1/s1 |
| InChIKey | HBOXVCNARZBVMO-RMVMEJTISA-N |
| Mol Weight | 601.7 g/mol |
| Molecular Formula | C28H39F3N3O4PS |
| Exact Mass | 601.235099 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | DuiGyCPX3hA |
|---|---|
| Name | Diisopropyl-[3-[L-4-methyl-1-oxo-1-(4-(trifluoromethyl)-phenylamino)-pentan-2-yl]-thioureido]-(phenyl)-methylphosphonate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 601.235099405 u |
| Formula | C28H39F3N3O4PS |
| InChI | InChI=1S/C28H39F3N3O4PS/c1-18(2)16-24(25(35)32-17-21-12-14-23(15-13-21)28(29,30)31)33-27(40)34-26(22-10-8-7-9-11-22)39(36,37-19(3)4)38-20(5)6/h7-15,18-20,24,26H,16-17H2,1-6H3,(H,32,35)(H2,33,34,40)/t24-,26?/m1/s1 |
| InChIKey | HBOXVCNARZBVMO-RMVMEJTISA-N |
| Molecular Weight | 601.666 g/mol |
| SMILES | C(NC(=S)N[C@](CC(C)C)(C(=O)NCC1=CC=C(C=C1)C(F)(F)F)[H])(C1=CC=CC=C1)P(=O)(OC(C)C)OC(C)C |