Chem
J-GLOBAL ID：200907024422866856   Nikkaji number：J942.117C

KNI-549

KNI-549
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： C26H39N3O6S
Molecular formula furigana： C26-H39-N3-O6-S
Molecular weight： 521.669
InChI： InChI=1S/C26H39N3O6S/c1-15(16(2)24(34)35)21(31)27-18(13-17-11-9-8-10-12-17)19(30)23(33)29-14-36-26(6,7)20(29)22(32)28-25(3,4)5/h8-12,15-16,18-20,30H,13-14H2,1-7H3,(H,27,31)(H,28,32)(H,34,35)/t15?,16?,18-,19-,20+/m0/s1
InChI key： SBGCXKWFGZAGLC-NKBYQBPKSA-N
SMILES： CC(C(C)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NC(C)(C)C)C(=O)O
Systematic name  (3)：
  • (4R)-N-tert-ブチル-3-[(2S,3S)-2-ヒドロキシ-3-[(2,3-ジメチル-1,4-ジオキソ-4-ヒドロキシブチル)アミノ]-4-フェニルブチリル]-5,5-ジメチルチアゾリジン-4-カルボアミド
  • 3-{[(2S,3S)-4-[(4R)-4-(tert-ブチルカルバモイル)-5,5-ジメチル-1,3-チアゾリジン-3-イル]-3-ヒドロキシ-4-オキソ-1-フェニルブタン-2-イル]カルバモイル}-2,3-ジメチルプロパン酸
  • 3-{[(2S,3S)-4-[(4R)-4-(tert-butylcarbamoyl)-5,5-dimethyl-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamoyl}-2,3-dimethylpropanoic acid
Other name (2)：
  • KNI-549
  • (4R)-N-tert-Butyl-3-[(2S,3S)-2-hydroxy-3-[(2,3-dimethyl-1,4-dioxo-4-hydroxybutyl)amino]-4-phenylbutyryl]-5,5-dimethylthiazolidine-4-carboxamide
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