Chem
J-GLOBAL ID:200907002692840944
Nikkaji number:J1.015.618A
(4aS,8aβ)-N-tert-Butyldecahydro-2-[(2R,3S)-2-hydroxy-4-phenyl-3-[[(2S)-3-carbamoyl-2-[(4a,5,6,7,8,8a-14 C6 )-quinoline-2-ylcarbonylamino]propanoyl]amino]butyl]isoquinoline-3α-carboxamide
(2S)-2-{[(4a,5,6,7,8,8a-14 C6 )キノリン-2-イル]ホルムアミド}-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-ブチルカルバモイル)-デカヒドロイソキノリン-2-イル]-3-ヒドロキシ-1-フェニルブタン-2-イル]ブタンジアミド
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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:
C32 [14 C]6 H50 N6 O5
Molecular formula furigana:
C38-H50-N6-O5
Molecular weight:
682.808
InChI:
InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27+,30-,31-,32-,33+/m0/s1/i9+2,10+2,13+2,16+2,25+2,28+2
InChI key:
QWAXKHKRTORLEM-GISJEQRUSA-N
SMILES:
CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)N)NC(=O)c1cc[14c]2[14cH][14cH][14cH][14cH][14c]2n1
Systematic name (3):
(4aS,8aβ)-N-tert-ブチルデカヒドロ-2-[(2R,3S)-2-ヒドロキシ-4-フェニル-3-[[(2S)-3-カルバモイル-2-[(4a,5,6,7,8,8a-14 C6 )-キノリン-2-イルカルボニルアミノ]プロパノイル]アミノ]ブチル]イソキノリン-3α-カルボアミド
(2S)-2-{[(4a,5,6,7,8,8a-14 C6 )キノリン-2-イル]ホルムアミド}-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-ブチルカルバモイル)-デカヒドロイソキノリン-2-イル]-3-ヒドロキシ-1-フェニルブタン-2-イル]ブタンジアミド
(2S)-2-{[(4a,5,6,7,8,8a-14 C6 )quinolin-2-yl]formamido}-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-decahydroisoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]butanediamide
Other name (1):
(4aS,8aβ)-N-tert-Butyldecahydro-2-[(2R,3S)-2-hydroxy-4-phenyl-3-[[(2S)-3-carbamoyl-2-[(4a,5,6,7,8,8a-14 C6 )-quinoline-2-ylcarbonylamino]propanoyl]amino]butyl]isoquinoline-3α-carboxamide
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