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(2S)-2-[[(2S)-6-(1,3-dioxo-2-isoindolyl)-2-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]-1-oxohexyl]amino]-4-[4-[(2S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]-1,3-benzoxazol-2-yl]butanoic acid methyl ester

View entire compound with spectra: 1 MS (GC)

(2S)-2-[[(2S)-6-(1,3-dioxo-2-isoindolyl)-2-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]-1-oxohexyl]amino]-4-[4-[(2S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]-1,3-benzoxazol-2-yl]butanoic acid methyl ester
SpectraBase Compound ID 3M7dUVeQVa7
InChI InChI=1S/C46H55N5O12/c1-45(2,3)62-42(56)34(49-43(57)60-27-28-16-9-8-10-17-28)26-29-18-15-22-35-37(29)50-36(61-35)24-23-33(41(55)59-7)47-38(52)32(48-44(58)63-46(4,5)6)21-13-14-25-51-39(53)30-19-11-12-20-31(30)40(51)54/h8-12,15-20,22,32-34H,13-14,21,23-27H2,1-7H3,(H,47,52)(H,48,58)(H,49,57)/t32-,33-,34-/m0/s1
InChIKey LZEKMXJAPLRTMQ-AFEGWXKPSA-N
Mol Weight 870.0 g/mol
Molecular Formula C46H55N5O12
Exact Mass 869.384722 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID GQontLktUuM
Name (2S)-2-[[(2S)-6-(1,3-dioxo-2-isoindolyl)-2-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]-1-oxohexyl]amino]-4-[4-[(2S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]-1,3-benzoxazol-2-yl]butanoic acid methyl ester
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C46H55N5O12
InChI InChI=1S/C46H55N5O12/c1-45(2,3)62-42(56)34(49-43(57)60-27-28-16-9-8-10-17-28)26-29-18-15-22-35-37(29)50-36(61-35)24-23-33(41(55)59-7)47-38(52)32(48-44(58)63-46(4,5)6)21-13-14-25-51-39(53)30-19-11-12-20-31(30)40(51)54/h8-12,15-20,22,32-34H,13-14,21,23-27H2,1-7H3,(H,47,52)(H,48,58)(H,49,57)/t32-,33-,34-/m0/s1
InChIKey LZEKMXJAPLRTMQ-AFEGWXKPSA-N
Molecular Weight 869.969 g/mol
SMILES N([C@@](Cc1c2c(oc(CC[C@@](C(=O)OC)(NC([C@](CCCCN3C(=O)c4c(C3=O)cccc4)(NC(=O)OC(C)(C)C)[H])=O)[H])n2)ccc1)(C(=O)OC(C)(C)C)[H])C(=O)OCc1ccccc1
SPLASH splash10-0a4i-9521100000-8bfcdbd8041f89173848
Source of Spectrum J-67-4890-21
Synonyms (2S)-4-[4-[(2S)-2-(benzyloxycarbonylamino)-3-tert-butoxy-3-keto-propyl]-1,3-benzoxazol-2-yl]-2-[[(2S)-2-(tert-butoxycarbonylamino)-6-phthalimido-hexanoyl]amino]butyric acid methyl ester Methyl (2S)-2-[[(2S)-6-(1,3-dioxoisoindol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-[4-[(2S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]-1,3-benzoxazol-2-yl]butanoate Methyl (2S)-2-[[(2S)-6-[1,3-bis(oxidanylidene)isoindol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-[4-[(2S)-3-[(2-methylpropan-2-yl)oxy]-3-oxidanylidene-2-(phenylmethoxycarbonylamino)propyl]-1,3-benzoxazol-2-yl]butanoate Methyl (2S)-4-[4-[(2S)-2-(benzyloxycarbonylamino)-3-tert-butoxy-3-oxo-propyl]-1,3-benzoxazol-2-yl]-2-[[(2S)-2-(tert-butoxycarbonylamino)-6-(1,3-dioxoisoindolin-2-yl)hexanoyl]amino]butanoate
Wiley ID 1570326