![L-Glutamic acid, N-[N-[N-[S-(2-methoxy-2-oxoethyl)-N-(trifluoroacetyl)-L-cysteinyl]-o-methyl-L-tyrosyl]-L-isoleucyl]-, dimethyl ester](/api/spectrum/7sVPo8ibPYN/structure.png?h=300&w=458 "L-Glutamic acid, N-[N-[N-[S-(2-methoxy-2-oxoethyl)-N-(trifluoroacetyl)-L-cysteinyl]-o-methyl-L-tyrosyl]-L-isoleucyl]-, dimethyl ester")
| SpectraBase Compound ID | I0EKX0zRMo2 |
|---|---|
| InChI | InChI=1S/C31H43F3N4O11S/c1-7-17(2)25(28(43)35-20(29(44)49-6)12-13-23(39)47-4)38-26(41)21(14-18-8-10-19(46-3)11-9-18)36-27(42)22(15-50-16-24(40)48-5)37-30(45)31(32,33)34/h8-11,17,20-22,25H,7,12-16H2,1-6H3,(H,35,43)(H,36,42)(H,37,45)(H,38,41) |
| InChIKey | UXQPUUFCBDMKIO-UHFFFAOYSA-N |
| Mol Weight | 736.8 g/mol |
| Molecular Formula | C31H43F3N4O11S |
| Exact Mass | 736.260114 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 7sVPo8ibPYN |
|---|---|
| Name | L-Glutamic acid, N-[N-[N-[S-(2-methoxy-2-oxoethyl)-N-(trifluoroacetyl)-L-cysteinyl]-o-methyl-L-tyrosyl]-L-isoleucyl]-, dimethyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 736.260113873 u |
| Formula | C31H43F3N4O11S |
| InChI | InChI=1S/C31H43F3N4O11S/c1-7-17(2)25(28(43)35-20(29(44)49-6)12-13-23(39)47-4)38-26(41)21(14-18-8-10-19(46-3)11-9-18)36-27(42)22(15-50-16-24(40)48-5)37-30(45)31(32,33)34/h8-11,17,20-22,25H,7,12-16H2,1-6H3,(H,35,43)(H,36,42)(H,37,45)(H,38,41) |
| InChIKey | UXQPUUFCBDMKIO-UHFFFAOYSA-N |
| Molecular Weight | 736.757 g/mol |
| SMILES | C(CC1=CC=C(C=C1)OC)(C(NC(C(NC(CCC(OC)=O)C(OC)=O)=O)[C@](CC)(C)[H])=O)NC(C(CSCC(OC)=O)NC(C(F)(F)F)=O)=O |