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N-{(2R,3R)-1-[[N-(tert-Butoxycarbonyl)-(S)-phenylalanyl]-3-(ethoxycarbonyl)aziridin-2-yl]carbonyl}-(S)-Leucyl-(S)-proline Benzyl Ester

View entire compound with spectra: 1 MS (GC)

N-{(2R,3R)-1-[[N-(tert-Butoxycarbonyl)-(S)-phenylalanyl]-3-(ethoxycarbonyl)aziridin-2-yl]carbonyl}-(S)-Leucyl-(S)-proline Benzyl Ester
SpectraBase Compound ID JhE4eTwYBVZ
InChI InChI=1S/C38H50N4O9/c1-7-49-36(47)31-30(42(31)34(45)28(22-25-15-10-8-11-16-25)40-37(48)51-38(4,5)6)32(43)39-27(21-24(2)3)33(44)41-20-14-19-29(41)35(46)50-23-26-17-12-9-13-18-26/h8-13,15-18,24,27-31H,7,14,19-23H2,1-6H3,(H,39,43)(H,40,48)/t27-,28-,29-,30+,31+,42?/m0/s1
InChIKey NYWRDVHTFJNLSN-QENMFVOUSA-N
Mol Weight 706.8 g/mol
Molecular Formula C38H50N4O9
Exact Mass 706.357779 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 814I1DJ7ikH
Name N-{(2R,3R)-1-[[N-(tert-Butoxycarbonyl)-(S)-phenylalanyl]-3-(ethoxycarbonyl)aziridin-2-yl]carbonyl}-(S)-Leucyl-(S)-proline Benzyl Ester
Alternate Name(s) (2S)-1-[(2S)-2-[[[(2R,3R)-3-ethoxycarbonyl-1-[(2S)-2-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]-1-oxo-3-phenylpropyl]-2-aziridinyl]-oxomethyl]amino]-4-methyl-1-oxopentyl]-2-pyrrolidinecarboxylic acid (phenylmethyl) ester benzyl (2S)-1-[(2S)-2-[[(2R,3R)-3-ethoxycarbonyl-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]aziridine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylate benzyl (2S)-1-[(2S)-2-[[(2R,3R)-1-[(2S)-2-(tert-butoxycarbonylamino)-3-phenyl-propanoyl]-3-ethoxycarbonyl-aziridine-2-carbonyl]amino]-4-methyl-pentanoyl]pyrrolidine-2-carboxylate (phenylmethyl) (2S)-1-[(2S)-2-[[(2R,3R)-3-ethoxycarbonyl-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-propanoyl]aziridin-2-yl]carbonylamino]-4-methyl-pentanoyl]pyrrolidine-2-carboxylate
Comments Less than 3 mono-isotopic peaks
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Formula C38H50N4O9
InChI InChI=1S/C38H50N4O9/c1-7-49-36(47)31-30(42(31)34(45)28(22-25-15-10-8-11-16-25)40-37(48)51-38(4,5)6)32(43)39-27(21-24(2)3)33(44)41-20-14-19-29(41)35(46)50-23-26-17-12-9-13-18-26/h8-13,15-18,24,27-31H,7,14,19-23H2,1-6H3,(H,39,43)(H,40,48)/t27-,28-,29-,30+,31+,42?/m0/s1
InChIKey NYWRDVHTFJNLSN-QENMFVOUSA-N
Molecular Weight 706.837 g/mol
SMILES N(C([C@@]1(N(C([C@@](NC(OC(C)(C)C)=O)(Cc2ccccc2)[H])=O)[C@]1(C(=O)OCC)[H])[H])=O)[C@](C(N1[C@](C(OCc2ccccc2)=O)(CCC1)[H])=O)(CC(C)C)[H]
SPLASH splash10-0a4i-0090000600-8482744da082c8bdb85d
Source of Spectrum F2-42-569-22
Wiley ID 1600029