| SpectraBase Compound ID | 6Pj8JODyDbk |
|---|---|
| InChI | InChI=1S/C26H31N3O4/c1-18-8-3-4-11-21(18)25(31)29-15-7-13-23(29)26(32)28-14-6-12-22(28)24(30)27-17-19-9-5-10-20(16-19)33-2/h3-5,8-11,16,22-23H,6-7,12-15,17H2,1-2H3,(H,27,30)/t22-,23-/m0/s1 |
| InChIKey | NOMVTFQAXQSHSD-GOTSBHOMSA-N |
| Mol Weight | 449.55 g/mol |
| Molecular Formula | C26H31N3O4 |
| Exact Mass | 449.231456 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 2mBaa5HC4kn |
|---|---|
| Name | (S)-N-(3-Methoxybenzyl)-1-((2-methylbenzoyl)-L-prolyl)pyrrolidine-2-carboxamide |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 449.231456486 u |
| Formula | C26H31N3O4 |
| InChI | InChI=1S/C26H31N3O4/c1-18-8-3-4-11-21(18)25(31)29-15-7-13-23(29)26(32)28-14-6-12-22(28)24(30)27-17-19-9-5-10-20(16-19)33-2/h3-5,8-11,16,22-23H,6-7,12-15,17H2,1-2H3,(H,27,30)/t22-,23-/m0/s1 |
| InChIKey | NOMVTFQAXQSHSD-GOTSBHOMSA-N |
| Molecular Weight | 449.551 g/mol |
| SMILES | [C@]1(N(CCC1)C([C@]1(N(CCC1)C(C1=C(C=CC=C1)C)=O)[H])=O)(C(=O)NCC1=CC(=CC=C1)OC)[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.956981 |