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.beta.-Alanine, N-[N-[N-[N-[1-(D-2-hydroxyvaleryl)-L-prolyl]-L-isoleucyl]-N-methyl-L-valyl]-N-methyl-L-alanyl]-, methyl ester, acetate (ester)

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

.beta.-Alanine, N-[N-[N-[N-[1-(D-2-hydroxyvaleryl)-L-prolyl]-L-isoleucyl]-N-methyl-L-valyl]-N-methyl-L-alanyl]-, methyl ester, acetate (ester)
SpectraBase Compound ID GmMitdZNtq4
InChI InChI=1S/C32H55N5O9/c1-11-14-24(46-22(7)38)30(42)37-18-13-15-23(37)29(41)34-26(20(5)12-2)31(43)36(9)27(19(3)4)32(44)35(8)21(6)28(40)33-17-16-25(39)45-10/h19-21,23-24,26-27H,11-18H2,1-10H3,(H,33,40)(H,34,41)
InChIKey FKAJBPDRWFWAPB-UHFFFAOYSA-N
Mol Weight 653.8 g/mol
Molecular Formula C32H55N5O9
Exact Mass 653.399978 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID HiVJC8pmTyU
Name .beta.-Alanine, N-[N-[N-[N-[1-(D-2-hydroxyvaleryl)-L-prolyl]-L-isoleucyl]-N-methyl-L-valyl]-N-methyl-L-alanyl]-, methyl ester, acetate (ester)
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 653.399978362 u
Formula C32H55N5O9
InChI InChI=1S/C32H55N5O9/c1-11-14-24(46-22(7)38)30(42)37-18-13-15-23(37)29(41)34-26(20(5)12-2)31(43)36(9)27(19(3)4)32(44)35(8)21(6)28(40)33-17-16-25(39)45-10/h19-21,23-24,26-27H,11-18H2,1-10H3,(H,33,40)(H,34,41)
InChIKey FKAJBPDRWFWAPB-UHFFFAOYSA-N
Molecular Weight 653.818 g/mol
SMILES C(N[C@](C(N([C@](C(N([C@](C(NCCC(OC)=O)=O)(C)[H])C)=O)(C(C)C)[H])C)=O)([C@](CC)(C)[H])[H])(=O)[C@]1(N(C(C(OC(C)=O)CCC)=O)CCC1)[H]