Chem
J-GLOBAL ID：201707016616669954   Nikkaji number：J3.542.064I

Retosiban

レトシバン
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： C27H34N4O5
Molecular formula furigana： C27-H34-N4-O5
Molecular weight： 494.592
InChI： InChI=1S/C27H34N4O5/c1-4-16(2)23-25(32)29-22(20-13-18-7-5-6-8-19(18)14-20)26(33)31(23)24(21-15-36-17(3)28-21)27(34)30-9-11-35-12-10-30/h5-8,15-16,20,22-24H,4,9-14H2,1-3H3,(H,29,32)/t16-,22+,23+,24+/m0/s1
InChI key： PLVGDGRBPMVYPB-FDUHJNRSSA-N
SMILES： CC[C@H](C)[C@H]1N([C@@H](C(=O)N2CCOCC2)c2coc(C)n2)C(=O)[C@H](NC1=O)C1Cc2ccccc2C1
Systematic name  (3)：
  • 1-[(R)-1-(2-メチルオキサゾール-4-イル)-2-オキソ-2-モルホリノエチル]-3β-(インダン-2α-イル)-6β-[(S)-sec-ブチル]ピペラジン-2,5-ジオン
  • (3R,6R)-6-[(2S)-ブタン-2-イル]-3-(2,3-ジヒドロ-1H-インデン-2-イル)-1-[(1R)-1-(2-メチル-1,3-オキサゾール-4-イル)-2-(モルホリン-4-イル)-2-オキソエチル]ピペラジン-2,5-ジオン
  • (3R,6R)-6-[(2S)-butan-2-yl]-3-(2,3-dihydro-1H-inden-2-yl)-1-[(1R)-1-(2-methyl-1,3-oxazol-4-yl)-2-(morpholin-4-yl)-2-oxoethyl]piperazine-2,5-dione
Other name (3)：
  • 1-[(R)-1-(2-Methyloxazole-4-yl)-2-oxo-2-morpholinoethyl]-3β-(indan-2α-yl)-6β-[(S)-sec-butyl]piperazine-2,5-dione
  • レトシバン
  • Retosiban
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