Chem
J-GLOBAL ID:200907021837059965
Nikkaji number:J1.846.753D
1-[(2R,3R)-2-Hydroxy-2-(2,5-difluorophenyl)-3-[4-(4-cyanophenyl)-2-thiazolyl]butyl]-4-[1-[N-methyl-N-[2-[[(methylamino)acetoxy]methyl]-4,5-difluorophenyl]carbamoyloxy]ethyl]-1H-1,2,4-triazole-4-ium
1-[(2R,3R)-2-ヒドロキシ-2-(2,5-ジフルオロフェニル)-3-[4-(4-シアノフェニル)-2-チアゾリル]ブチル]-4-[1-[N-メチル-N-[2-[[(メチルアミノ)アセトキシ]メチル]-4,5-ジフルオロフェニル]カルバモイルオキシ]エチル]-1H-1,2,4-トリアゾール-4-イウム
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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:
C36 H34 F4 N6 [N+]O5 S
Molecular formula furigana:
C36-H34-F4-N7-O5-S
Molecular weight:
752.770
InChI:
InChI=1S/C36H34F4N7O5S/c1-21(34-44-31(17-53-34)24-7-5-23(14-41)6-8-24)36(50,27-12-26(37)9-10-28(27)38)18-47-20-46(19-43-47)22(2)52-35(49)45(4)32-13-30(40)29(39)11-25(32)16-51-33(48)15-42-3/h5-13,17,19-22,42,50H,15-16,18H2,1-4H3/q+1/t21-,22?,36+/m0/s1
InChI key:
KEMGKWVLMANUTF-FSTXZKLVSA-N
SMILES:
CNCC(=O)OCc1cc(F)c(F)cc1N(C)C(=O)OC(C)[n+]1cnn(C[C@@](O)([C@@H](C)c2nc(cs2)c2ccc(cc2)C#N)c2cc(F)ccc2F)c1
Systematic name (3):
1-[(2R,3R)-2-ヒドロキシ-2-(2,5-ジフルオロフェニル)-3-[4-(4-シアノフェニル)-2-チアゾリル]ブチル]-4-[1-[N-メチル-N-[2-[[(メチルアミノ)アセトキシ]メチル]-4,5-ジフルオロフェニル]カルバモイルオキシ]エチル]-1H-1,2,4-トリアゾール-4-イウム
1-[(2R,3R)-3-[4-(4-シアノフェニル)-1,3-チアゾール-2-イル]-2-(2,5-ジフルオロフェニル)-2-ヒドロキシブチル]-4-[1-({[4,5-ジフルオロ-2-({[2-(メチルアミノ)アセチル]オキシ}メチル)フェニル](メチル)カルバモイル}オキシ)エチル]-1H-1,2,4-トリアゾール-4-イウム
1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-4-[1-({[4,5-difluoro-2-({[2-(methylamino)acetyl]oxy}methyl)phenyl](methyl)carbamoyl}oxy)ethyl]-1H-1,2,4-triazol-4-ium
Other name (1):
1-[(2R,3R)-2-Hydroxy-2-(2,5-difluorophenyl)-3-[4-(4-cyanophenyl)-2-thiazolyl]butyl]-4-[1-[N-methyl-N-[2-[[(methylamino)acetoxy]methyl]-4,5-difluorophenyl]carbamoyloxy]ethyl]-1H-1,2,4-triazole-4-ium
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