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L-Alanine, N-[N-[N-(1H-indol-3-ylmethylene)-L-valyl]-L-isoleucyl]-, ethyl ester

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L-Alanine, N-[N-[N-(1H-indol-3-ylmethylene)-L-valyl]-L-isoleucyl]-, ethyl ester
SpectraBase Compound ID 11WrwLPALq2
InChI InChI=1S/C25H36N4O4/c1-7-16(5)22(24(31)28-17(6)25(32)33-8-2)29-23(30)21(15(3)4)27-14-18-13-26-20-12-10-9-11-19(18)20/h9-17,21-22,26H,7-8H2,1-6H3,(H,28,31)(H,29,30)/b27-14+/t16-,17-,21-,22-/m0/s1
InChIKey MCJXEEYLVCYDSV-HZTAVNABSA-N
Mol Weight 456.6 g/mol
Molecular Formula C25H36N4O4
Exact Mass 456.273656 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 3AJMwDsh4Xy
Name L-Alanine, N-[N-[N-(1H-indol-3-ylmethylene)-L-valyl]-L-isoleucyl]-, ethyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 456.273655651 u
Formula C25H36N4O4
InChI InChI=1S/C25H36N4O4/c1-7-16(5)22(24(31)28-17(6)25(32)33-8-2)29-23(30)21(15(3)4)27-14-18-13-26-20-12-10-9-11-19(18)20/h9-17,21-22,26H,7-8H2,1-6H3,(H,28,31)(H,29,30)/b27-14+/t16-,17-,21-,22-/m0/s1
InChIKey MCJXEEYLVCYDSV-HZTAVNABSA-N
Molecular Weight 456.587 g/mol
SMILES C(N[C@](C(N[C@](C(=O)OCC)(C)[H])=O)([C@](CC)(C)[H])[H])([C@@](\N=C\C1=CNC2=C1C=CC=C2)(C(C)C)[H])=O