Chem
J-GLOBAL ID:200907050794564601   Nikkaji number:J2.510.113H

N,N′,N′′-[1,4,7,10-Tetraazacyclododecane-1,4,7-triyltris(methylenecarbonyl)]tris(phenylalanine ethyl) ester

N,N′,N′′-[1,4,7,10-テトラアザシクロドデカン-1,4,7-トリイルトリス(メチレンカルボニル)]トリス(フェニルアラニンエチル)
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: C47H65N7O9
Molecular formula furigana: C47-H65-N7-O9
Molecular weight: 872.077
InChI: InChI=1S/C47H65N7O9/c1-4-61-45(58)39(30-36-16-10-7-11-17-36)49-42(55)33-52-24-22-48-23-25-53(34-43(56)50-40(46(59)62-5-2)31-37-18-12-8-13-19-37)27-29-54(28-26-52)35-44(57)51-41(47(60)63-6-3)32-38-20-14-9-15-21-38/h7-21,39-41,48H,4-6,22-35H2,1-3H3,(H,49,55)(H,50,56)(H,51,57)/t39-,40-,41-/m0/s1
InChI key: HEYPZEGVXHJMGK-YKXUKSTASA-N
SMILES: CCOC(=O)[C@H](Cc1ccccc1)NC(=O)CN1CCNCCN(CC(=O)N[C@@H](Cc2ccccc2)C(=O)OCC)CCN(CC(=O)N[C@@H](Cc2ccccc2)C(=O)OCC)CC1
Systematic name  (3):
  • N,N′,N′′-[1,4,7,10-テトラアザシクロドデカン-1,4,7-トリイルトリス(メチレンカルボニル)]トリス(フェニルアラニンエチル)
  • エチル (2S)-2-{2-[4,7-ビス({[(2S)-1-エトキシ-1-オキソ-3-フェニルプロパン-2-イル]カルバモイル}メチル)-1,4,7,10-テトラアザシクロドデカン-1-イル]アセトアミド}-3-フェニルプロパノアート
  • ethyl (2S)-2-{2-[4,7-bis({[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl}methyl)-1,4,7,10-tetraazacyclododecan-1-yl]acetamido}-3-phenylpropanoate
Other name (1):
  • N,N′,N′′-[1,4,7,10-Tetraazacyclododecane-1,4,7-triyltris(methylenecarbonyl)]tris(phenylalanine ethyl) ester
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