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L-Phenylalanine, N-[N-[N-[N-[[4-(dimethylamino)-1-naphthalenyl]methylene]-L-phenylalanyl]-L-phenylalanyl]-L-phenylalanyl]-, methyl ester

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

L-Phenylalanine, N-[N-[N-[N-[[4-(dimethylamino)-1-naphthalenyl]methylene]-L-phenylalanyl]-L-phenylalanyl]-L-phenylalanyl]-, methyl ester
SpectraBase Compound ID CnWOLrdpGsm
InChI InChI=1S/C50H51N5O5/c1-55(2)46-29-28-39(40-26-16-17-27-41(40)46)34-51-42(30-35-18-8-4-9-19-35)47(56)52-43(31-36-20-10-5-11-21-36)48(57)53-44(32-37-22-12-6-13-23-37)49(58)54-45(50(59)60-3)33-38-24-14-7-15-25-38/h4-29,34,42-45H,30-33H2,1-3H3,(H,52,56)(H,53,57)(H,54,58)/b51-34+
InChIKey BBNUAUIOQQWSSY-GLWWXOLDSA-N
Mol Weight 802.0 g/mol
Molecular Formula C50H51N5O5
Exact Mass 801.38902 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID TuULAbroq4
Name L-Phenylalanine, N-[N-[N-[N-[[4-(dimethylamino)-1-naphthalenyl]methylene]-L-phenylalanyl]-L-phenylalanyl]-L-phenylalanyl]-, methyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 801.389019757 u
Formula C50H51N5O5
InChI InChI=1S/C50H51N5O5/c1-55(2)46-29-28-39(40-26-16-17-27-41(40)46)34-51-42(30-35-18-8-4-9-19-35)47(56)52-43(31-36-20-10-5-11-21-36)48(57)53-44(32-37-22-12-6-13-23-37)49(58)54-45(50(59)60-3)33-38-24-14-7-15-25-38/h4-29,34,42-45H,30-33H2,1-3H3,(H,52,56)(H,53,57)(H,54,58)/b51-34+
InChIKey BBNUAUIOQQWSSY-GLWWXOLDSA-N
Molecular Weight 801.988 g/mol
SMILES C1(\C=N\[C@](C(N[C@](C(N[C@@](CC2=CC=CC=C2)(C(N[C@@](CC2=CC=CC=C2)(C(OC)=O)[H])=O)[H])=O)(CC2=CC=CC=C2)[H])=O)(CC2=CC=CC=C2)[H])=C2C(=C(C=C1)N(C)C)C=CC=C2