| SpectraBase Spectrum ID |
PpjTDdEG5R |
| Name |
(4R,5R)-1-((2R)-1-Bromobutan-2-yl)-2,6-dioxo-4-methyl-3-phenyl-5-(N-phenylcarbamoyl)perhydropyrimidine |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
457.100104642 u |
| Formula |
C22H24BrN3O3 |
| InChI |
InChI=1S/C22H24BrN3O3/c1-3-17(14-23)26-21(28)19(20(27)24-16-10-6-4-7-11-16)15(2)25(22(26)29)18-12-8-5-9-13-18/h4-13,15,17,19H,3,14H2,1-2H3,(H,24,27)/t15-,17-,19-/m1/s1 |
| InChIKey |
WJFNLCMUOVMYBV-SZVBFZGTSA-N |
| Molecular Weight |
458.356 g/mol |
| SMILES |
C1(N([C@@]([C@@](C(N1[C@@](CBr)(CC)[H])=O)(C(NC=1C=CC=CC1)=O)[H])(C)[H])C=1C=CC=CC1)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.95217 |
