![N-{1-[cyclohexyl(cyclohexylcarbamoyl)amino]-1-oxo-3-sulfanylpropan-2-yl}-3-(4-hydroxyphenyl)-2-(phenylformamido)prop-2-enamide](/api/spectrum/ACK8UiZ3NCE/structure.png?h=300&w=458 "N-{1-[cyclohexyl(cyclohexylcarbamoyl)amino]-1-oxo-3-sulfanylpropan-2-yl}-3-(4-hydroxyphenyl)-2-(phenylformamido)prop-2-enamide")
| SpectraBase Compound ID | Rd8mS7DYkC |
|---|---|
| InChI | InChI=1S/C32H40N4O5S/c37-26-18-16-22(17-19-26)20-27(34-29(38)23-10-4-1-5-11-23)30(39)35-28(21-42)31(40)36(25-14-8-3-9-15-25)32(41)33-24-12-6-2-7-13-24/h1,4-5,10-11,16-20,24-25,28,37,42H,2-3,6-9,12-15,21H2,(H,33,41)(H,34,38)(H,35,39)/b27-20+ |
| InChIKey | XMAPBJPEIYNSKF-NHFJDJAPSA-N |
| Mol Weight | 592.8 g/mol |
| Molecular Formula | C32H40N4O5S |
| Exact Mass | 592.271942 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | ACK8UiZ3NCE |
|---|---|
| Name | N-{1-[Cyclohexyl(cyclohexylcarbamoyl)amino]-1-oxo-3-sulfanylpropan-2-yl}-3-(4-hydroxyphenyl)-2-(phenylformamido)prop-2-enamide |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 592.271941573 u |
| Formula | C32H40N4O5S |
| InChI | InChI=1S/C32H40N4O5S/c37-26-18-16-22(17-19-26)20-27(34-29(38)23-10-4-1-5-11-23)30(39)35-28(21-42)31(40)36(25-14-8-3-9-15-25)32(41)33-24-12-6-2-7-13-24/h1,4-5,10-11,16-20,24-25,28,37,42H,2-3,6-9,12-15,21H2,(H,33,41)(H,34,38)(H,35,39)/b27-20+ |
| InChIKey | XMAPBJPEIYNSKF-NHFJDJAPSA-N |
| Molecular Weight | 592.755 g/mol |
| SMILES | C(N(C(C(NC(\C(NC(=O)C1=CC=CC=C1)=C/C1=CC=C(C=C1)O)=O)CS)=O)C1CCCCC1)(NC1CCCCC1)=O |