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3-(4-t-Butoxycarbonylmethyl-5-[4-t-butoxycarbonylmethyl-5-cyano-3-(2-methoxycarbonyl-ethyl)-4,5-dimethyl-4,5-dihydro-3H-pyrrol-2-ylmethylene]pyrrolidin-2-on-3-yl)propanoic acid, methyl ester

View entire compound with spectra: 1 FTIR, and 1 MS (GC)

3-(4-t-Butoxycarbonylmethyl-5-[4-t-butoxycarbonylmethyl-5-cyano-3-(2-methoxycarbonyl-ethyl)-4,5-dimethyl-4,5-dihydro-3H-pyrrol-2-ylmethylene]pyrrolidin-2-on-3-yl)propanoic acid, methyl ester
SpectraBase Compound ID 8rbe280k2S3
InChI InChI=1S/C33H49N3O9/c1-29(2,3)44-26(39)17-31(7)21(13-15-25(38)43-11)28(41)35-23(31)16-22-20(12-14-24(37)42-10)32(8,33(9,19-34)36-22)18-27(40)45-30(4,5)6/h16,20-21H,12-15,17-18H2,1-11H3,(H,35,41)/b23-16-
InChIKey RMYIIGGIQIKPHQ-KQWNVCNZSA-N
Mol Weight 631.8 g/mol
Molecular Formula C33H49N3O9
Exact Mass 631.34688 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID GFPg0AfYmuE
Name 3-(4-T-Butoxycarbonylmethyl-5-[4-T-butoxycarbonylmethyl-5-cyano-3-(2-methoxycarbonyl-ethyl)-4,5-dimethyl-4,5-dihydro-3H-pyrrol-2-ylmethylene]pyrrolidin-2-on-3-yl)propanoic acid, methyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 631.346880161 u
Formula C33H49N3O9
InChI InChI=1S/C33H49N3O9/c1-29(2,3)44-26(39)17-31(7)21(13-15-25(38)43-11)28(41)35-23(31)16-22-20(12-14-24(37)42-10)32(8,33(9,19-34)36-22)18-27(40)45-30(4,5)6/h16,20-21H,12-15,17-18H2,1-11H3,(H,35,41)/b23-16-
InChIKey RMYIIGGIQIKPHQ-KQWNVCNZSA-N
Molecular Weight 631.767 g/mol
SMILES C(=O)(CCC1C(=O)N\C(C1(CC(=O)OC(C)(C)C)C)=C\C1=NC(C#N)(C)C(CC(OC(C)(C)C)=O)(C1CCC(OC)=O)C)OC
Spectrum/Structure Validation Score (Vapor Phase IR) 0.922083