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.beta.-Alanine, N-[N-[N-[N-[1-(D-2-hydroxy-4-methylvaleryl)-L-prolyl]-L-isoleucyl]-N-methyl-L-valyl]-N-methyl-L-alanyl]-, methyl ester, acetate (ester)

View entire compound with spectra: 1 MS (GC)

.beta.-Alanine, N-[N-[N-[N-[1-(D-2-hydroxy-4-methylvaleryl)-L-prolyl]-L-isoleucyl]-N-methyl-L-valyl]-N-methyl-L-alanyl]-, methyl ester, acetate (ester)
SpectraBase Compound ID KNMmhNTogkG
InChI InChI=1S/C33H57N5O9/c1-12-21(6)27(35-30(42)24-14-13-17-38(24)31(43)25(18-19(2)3)47-23(8)39)32(44)37(10)28(20(4)5)33(45)36(9)22(7)29(41)34-16-15-26(40)46-11/h19-22,24-25,27-28H,12-18H2,1-11H3,(H,34,41)(H,35,42)
InChIKey JSWJHTHPLYWHPE-UHFFFAOYSA-N
Mol Weight 667.8 g/mol
Molecular Formula C33H57N5O9
Exact Mass 667.415628 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID FEg3fvBHnfH
Name .beta.-Alanine, N-[N-[N-[N-[1-(D-2-hydroxy-4-methylvaleryl)-L-prolyl]-L-isoleucyl]-N-methyl-L-valyl]-N-methyl-L-alanyl]-, methyl ester, acetate (ester)
CAS Registry Number 30859-37-1
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C33H57N5O9
InChI InChI=1S/C33H57N5O9/c1-12-21(6)27(35-30(42)24-14-13-17-38(24)31(43)25(18-19(2)3)47-23(8)39)32(44)37(10)28(20(4)5)33(45)36(9)22(7)29(41)34-16-15-26(40)46-11/h19-22,24-25,27-28H,12-18H2,1-11H3,(H,34,41)(H,35,42)
InChIKey JSWJHTHPLYWHPE-UHFFFAOYSA-N
Molecular Weight 667.845 g/mol
SMILES N(C(C1N(C(C(CC(C)C)OC(C)=O)=O)CCC1)=O)C(C(N(C(C(N(C(C(NCCC(OC)=O)=O)C)C)=O)C(C)C)C)=O)C(CC)C
SPLASH splash10-106r-0493200000-af4c362a779e600d225e
Source of Spectrum O-4-179-7
Synonyms Methyl 1-(1-[2-(acetyloxy)-4-methylpentanoyl]-2-pyrrolidinyl)-3-sec-butyl-6-isopropyl-5,8,9-trimethyl-1,4,7,10-tetraoxo-2,5,8,11-tetraazatetradecan-14-oate 3-[2-[[2-[[2-[[1-(2-acetoxy-4-methyl-pentanoyl)prolyl]amino]-3-methyl-pentanoyl]-methyl-amino]-3-methyl-butanoyl]-methyl-amino]propanoylamino]propionic acid methyl ester 3-[[2-[[2-[[2-[[[1-(2-acetyloxy-4-methyl-1-oxopentyl)-2-pyrrolidinyl]-oxomethyl]amino]-3-methyl-1-oxopentyl]-methylamino]-3-methyl-1-oxobutyl]-methylamino]-1-oxopropyl]amino]propanoic acid methyl ester Methyl 3-[2-[[2-[[2-[[1-(2-acetoxy-4-methyl-pentanoyl)pyrrolidine-2-carbonyl]amino]-3-methyl-pentanoyl]-methyl-amino]-3-methyl-butanoyl]-methyl-amino]propanoylamino]propanoate Methyl 3-[2-[[2-[[2-[[1-(2-acetyloxy-4-methyl-pentanoyl)pyrrolidin-2-yl]carbonylamino]-3-methyl-pentanoyl]-methyl-amino]-3-methyl-butanoyl]-methyl-amino]propanoylamino]propanoate Methyl 3-[2-[[2-[[2-[[1-(2-acetyloxy-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]propanoylamino]propanoate
Wiley ID 1413805