Chem
J-GLOBAL ID：200907035144429840   Nikkaji number：J735.272G

N-[2-(4-O-β-D-Galactopyranosyl-β-D-glucopyranosyloxy)ethyl]-N2-[[2-nitro-4-[3-(trifluoromethyl)-3H-diazirin-3-yl]phenoxy]acetyl]-N6-[5-[[(3aβ,6aβ)-2-oxohexahydro-1H-thieno[3,4-d]imidazol]-4α-yl]valeryl]-L-lysinamide

N-[2-(4-O-β-D-ガラクトピラノシル-β-D-グルコピラノシルオキシ)エチル]-N2-[[2-ニトロ-4-[3-(トリフルオロメチル)-3H-ジアジリン-3-イル]フェノキシ]アセチル]-N6-[5-[[(3aβ,6aβ)-2-オキソヘキサヒドロ-1H-チエノ[3,4-d]イミダゾール]-4α-イル]バレリル]-L-リシンアミド
Substance type：
Substance type
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Decided structure
Molecular formula： C40H57F3N7[N+]O17[O-]S
Molecular formula furigana： C40-H57-F3-N8-O18-S
Molecular weight： 1026.990
InChI： InChI=1S/C40H57F3N8O18S/c41-40(42,43)39(49-50-39)18-8-9-22(21(13-18)51(63)64)66-16-27(55)46-19(5-3-4-10-44-26(54)7-2-1-6-25-28-20(17-70-25)47-38(62)48-28)35(61)45-11-12-65-36-33(60)31(58)34(24(15-53)68-36)69-37-32(59)30(57)29(56)23(14-52)67-37/h8-9,13,19-20,23-25,28-34,36-37,52-53,56-60H,1-7,10-12,14-17H2,(H,44,54)(H,45,61)(H,46,55)(H2,47,48,62)/t19-,20-,23+,24+,25-,28-,29-,30-,31+,32+,33+,34+,36+,37-/m0/s1
InChI key： WMVHCGOJSSKXDQ-BSDSPGIUSA-N
SMILES： OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OCCNC(=O)[C@H](CCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)NC(=O)COc3ccc(cc3[N+](=O)[O-])C3(N=N3)C(F)(F)F)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O
Systematic name  (3)：
  • N-[2-(4-O-β-D-ガラクトピラノシル-β-D-グルコピラノシルオキシ)エチル]-N2-[[2-ニトロ-4-[3-(トリフルオロメチル)-3H-ジアジリン-3-イル]フェノキシ]アセチル]-N6-[5-[[(3aβ,6aβ)-2-オキソヘキサヒドロ-1H-チエノ[3,4-d]イミダゾール]-4α-イル]バレリル]-L-リシンアミド
  • (2S)-6-{5-[(3aS,4S,6aR)-2-オキソ-ヘキサヒドロ-1H-チエノ[3,4-d]イミダゾール-4-イル]ペンタンアミド}-N-(2-{[(2R,3R,4R,5S,6R)-3,4-ジヒドロキシ-6-(ヒドロキシメチル)-5-{[(2S,3R,4S,5R,6R)-3,4,5-トリヒドロキシ-6-(ヒドロキシメチル)オキサン-2-イル]オキシ}オキサン-2-イル]オキシ}エチル)-2-(2-{2-ニトロ-4-[3-(トリフルオロメチル)-3H-ジアジリン-3-イル]フェノキシ}アセトアミド)ヘキサンアミド
  • (2S)-6-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamido}-N-(2-{[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}ethyl)-2-(2-{2-nitro-4-[3-(trifluoromethyl)-3H-diazirin-3-yl]phenoxy}acetamido)hexanamide
Other name (1)：
  • N-[2-(4-O-β-D-Galactopyranosyl-β-D-glucopyranosyloxy)ethyl]-N2-[[2-nitro-4-[3-(trifluoromethyl)-3H-diazirin-3-yl]phenoxy]acetyl]-N6-[5-[[(3aβ,6aβ)-2-oxohexahydro-1H-thieno[3,4-d]imidazol]-4α-yl]valeryl]-L-lysinamide
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