Chem
J-GLOBAL ID：200907070734794153
Nikkaji number：J908.801F
N-[(S)-1-Carbamoyl-3-[(2-acetylamino-2-deoxy-β-D-glucopyranosyl)amino]-3-oxopropyl]-2-[9-[[5-[[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol]-4-yl]pentanoyl]amino]-1,4,7-trioxanonan-1-yl]-4-[3-(trifluoromethyl)-3H-diazirin-3-yl]benzamide
N-[(S)-1-カルバモイル-3-[(2-アセチルアミノ-2-デオキシ-β-D-グルコピラノシル)アミノ]-3-オキソプロピル]-2-[9-[[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]ペンタノイル]アミノ]-1,4,7-トリオキサノナン-1-イル]-4-[3-(トリフルオロメチル)-3H-ジアジリン-3-イル]ベンズアミド
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
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
Molecular formula： C37H52F3N9O13S
Molecular formula furigana： C37-H52-F3-N9-O13-S
Molecular weight： 919.930
InChI：
InChI=1S/C37H52F3N9O13S/c1-18(51)43-29-31(55)30(54)24(16-50)62-34(29)46-27(53)15-21(32(41)56)44-33(57)20-7-6-19(36(48-49-36)37(38,39)40)14-23(20)61-13-12-60-11-10-59-9-8-42-26(52)5-3-2-4-25-28-22(17-63-25)45-35(58)47-28/h6-7,14,21-22,24-25,28-31,34,50,54-55H,2-5,8-13,15-17H2,1H3,(H2,41,56)(H,42,52)(H,43,51)(H,44,57)(H,46,53)(H2,45,47,58)/t21-,22-,24+,25-,28-,29+,30+,31+,34+/m0/s1
InChI key：
HYMBFUGCSHPWRJ-YKOZKBGGSA-N
SMILES：
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1NC(=O)C[C@H](NC(=O)c1ccc(cc1OCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)C1(N=N1)C(F)(F)F)C(=O)N
Systematic name (3)：
- N-[(S)-1-カルバモイル-3-[(2-アセチルアミノ-2-デオキシ-β-D-グルコピラノシル)アミノ]-3-オキソプロピル]-2-[9-[[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]ペンタノイル]アミノ]-1,4,7-トリオキサノナン-1-イル]-4-[3-(トリフルオロメチル)-3H-ジアジリン-3-イル]ベンズアミド
- (2S)-2-[(2-{2-[2-(2-{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}エトキシ)エトキシ]エトキシ}-4-[3-(トリフルオロメチル)-3H-ジアジリン-3-イル]フェニル)ホルムアミド]-N'-[(2R,3R,4R,5S,6R)-3-アセトアミド-4,5-ジヒドロキシ-6-(ヒドロキシメチル)オキサン-2-イル]ブタンジアミド
- (2S)-2-[(2-{2-[2-(2-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamido}ethoxy)ethoxy]ethoxy}-4-[3-(trifluoromethyl)-3H-diazirin-3-yl]phenyl)formamido]-N'-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]butanediamide
- N-[(S)-1-Carbamoyl-3-[(2-acetylamino-2-deoxy-β-D-glucopyranosyl)amino]-3-oxopropyl]-2-[9-[[5-[[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol]-4-yl]pentanoyl]amino]-1,4,7-trioxanonan-1-yl]-4-[3-(trifluoromethyl)-3H-diazirin-3-yl]benzamide
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