| SpectraBase Compound ID | JIrhrTlxmDY |
|---|---|
| InChI | InChI=1S/C22H24ClN3O3S/c23-16-7-2-1-6-15(16)14-24-20(27)17-8-3-11-25(17)21(28)18-9-4-12-26(18)22(29)19-10-5-13-30-19/h1-2,5-7,10,13,17-18H,3-4,8-9,11-12,14H2,(H,24,27)/t17-,18-/m1/s1 |
| InChIKey | CCAOOWOIJSFRQF-QZTJIDSGSA-N |
| Mol Weight | 445.97 g/mol |
| Molecular Formula | C22H24ClN3O3S |
| Exact Mass | 445.122691 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 81HGQ4TQDJB |
|---|---|
| Name | (R)-N-(2-Chlorobenzyl)-1-((thiophene-2-carbonyl)-D-prolyl)pyrrolidine-2-carboxamide |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 445.122690516 u |
| Formula | C22H24ClN3O3S |
| InChI | InChI=1S/C22H24ClN3O3S/c23-16-7-2-1-6-15(16)14-24-20(27)17-8-3-11-25(17)21(28)18-9-4-12-26(18)22(29)19-10-5-13-30-19/h1-2,5-7,10,13,17-18H,3-4,8-9,11-12,14H2,(H,24,27)/t17-,18-/m1/s1 |
| InChIKey | CCAOOWOIJSFRQF-QZTJIDSGSA-N |
| Molecular Weight | 445.965 g/mol |
| SMILES | [C@@]1(N(CCC1)C([C@@]1(N(CCC1)C(=O)C1=CC=CS1)[H])=O)(C(=O)NCC1=C(C=CC=C1)Cl)[H] |