| SpectraBase Compound ID | GTAd4j2n0a7 |
|---|---|
| InChI | InChI=1S/C26H33N3O5S/c1-18-17-21(13-14-24(18)34-3)35(32,33)29-16-8-12-23(29)26(31)28-15-7-11-22(28)25(30)27-19(2)20-9-5-4-6-10-20/h4-6,9-10,13-14,17,19,22-23H,7-8,11-12,15-16H2,1-3H3,(H,27,30)/t19-,22-,23-/m0/s1 |
| InChIKey | LWKPWORZYOEHHA-VJBMBRPKSA-N |
| Mol Weight | 499.6 g/mol |
| Molecular Formula | C26H33N3O5S |
| Exact Mass | 499.214092 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | KClsum6G9sG |
|---|---|
| Name | (S)-1-(((4-methoxy-3-methylphenyl)sulfonyl)-L-prolyl)-N-((S)-1-phenylethyl)pyrrolidine-2-carboxamide |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 499.214092344 u |
| Formula | C26H33N3O5S |
| InChI | InChI=1S/C26H33N3O5S/c1-18-17-21(13-14-24(18)34-3)35(32,33)29-16-8-12-23(29)26(31)28-15-7-11-22(28)25(30)27-19(2)20-9-5-4-6-10-20/h4-6,9-10,13-14,17,19,22-23H,7-8,11-12,15-16H2,1-3H3,(H,27,30)/t19-,22-,23-/m0/s1 |
| InChIKey | LWKPWORZYOEHHA-VJBMBRPKSA-N |
| Molecular Weight | 499.626 g/mol |
| SMILES | C1(=CC=CC=C1)[C@@](NC(=O)[C@]1(N(CCC1)C(=O)[C@@]1(CCCN1S(=O)(=O)C1=CC(=C(C=C1)OC)C)[H])[H])(C)[H] |