| SpectraBase Compound ID | KsHCgE6Nf5I |
|---|---|
| InChI | InChI=1S/C23H25ClN4O3/c24-18-5-1-4-17(14-18)22(30)28-13-3-7-20(28)23(31)27-12-2-6-19(27)21(29)26-15-16-8-10-25-11-9-16/h1,4-5,8-11,14,19-20H,2-3,6-7,12-13,15H2,(H,26,29)/t19-,20+/m0/s1 |
| InChIKey | IIQKMVIIGYTXEE-VQTJNVASSA-N |
| Mol Weight | 440.93 g/mol |
| Molecular Formula | C23H25ClN4O3 |
| Exact Mass | 440.161518 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 7LPXw7dQ9Y7 |
|---|---|
| Name | (S)-1-((3-Chlorobenzoyl)-D-prolyl)-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 440.161518378 u |
| Formula | C23H25ClN4O3 |
| InChI | InChI=1S/C23H25ClN4O3/c24-18-5-1-4-17(14-18)22(30)28-13-3-7-20(28)23(31)27-12-2-6-19(27)21(29)26-15-16-8-10-25-11-9-16/h1,4-5,8-11,14,19-20H,2-3,6-7,12-13,15H2,(H,26,29)/t19-,20+/m0/s1 |
| InChIKey | IIQKMVIIGYTXEE-VQTJNVASSA-N |
| Molecular Weight | 440.931 g/mol |
| SMILES | [C@]1(N(CCC1)C([C@@]1(N(CCC1)C(C1=CC(=CC=C1)Cl)=O)[H])=O)(C(=O)NCC=1C=CN=CC1)[H] |