Chem
J-GLOBAL ID：200907051221832217   Nikkaji number：J2.356.674E

N-[3-(3-Oxo-6-hydroxy-3H-xanthene-9-yl)-4-carboxyanilino(thiocarbonyl)]-3,5-bis[bis(2-pyridylmethyl)aminomethyl]tyrosine 1-methyl ester

N-[3-(3-オキソ-6-ヒドロキシ-3H-キサンテン-9-イル)-4-カルボキシアニリノ(チオカルボニル)]-3,5-ビス[ビス(2-ピリジルメチル)アミノメチル]チロシン1-メチル
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： C57H50N8O8S
Molecular formula furigana： C57-H50-N8-O8-S
Molecular weight： 1007.140
InChI： InChI=1S/C57H50N8O8S/c1-72-56(71)50(63-57(74)62-39-14-17-46(55(69)70)49(27-39)53-47-18-15-44(66)28-51(47)73-52-29-45(67)16-19-48(52)53)26-36-24-37(30-64(32-40-10-2-6-20-58-40)33-41-11-3-7-21-59-41)54(68)38(25-36)31-65(34-42-12-4-8-22-60-42)35-43-13-5-9-23-61-43/h2-25,27-29,50,66,68H,26,30-35H2,1H3,(H,69,70)(H2,62,63,74)/t50-/m0/s1
InChI key： GMVFLXLCKPMMFG-DPDRHGIRSA-N
SMILES： COC(=O)[C@H](Cc1cc(CN(Cc2ccccn2)Cc2ccccn2)c(O)c(CN(Cc2ccccn2)Cc2ccccn2)c1)NC(=S)Nc1ccc(C(=O)O)c(c1)c1c2ccc(O)cc2oc2cc(=O)ccc12
Systematic name  (3)：
  • N-[3-(3-オキソ-6-ヒドロキシ-3H-キサンテン-9-イル)-4-カルボキシアニリノ(チオカルボニル)]-3,5-ビス[ビス(2-ピリジルメチル)アミノメチル]チロシン1-メチル
  • 4-({[(2S)-3-[3,5-ビス({ビス[(ピリジン-2-イル)メチル]アミノ}メチル)-4-ヒドロキシフェニル]-1-メトキシ-1-オキソプロパン-2-イル]カルバモチオイル}アミノ)-2-(6-ヒドロキシ-3-オキソ-3H-キサンテン-9-イル)安息香酸
  • 4-({[(2S)-3-[3,5-bis({bis[(pyridin-2-yl)methyl]amino}methyl)-4-hydroxyphenyl]-1-methoxy-1-oxopropan-2-yl]carbamothioyl}amino)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid
Other name (1)：
  • N-[3-(3-Oxo-6-hydroxy-3H-xanthene-9-yl)-4-carboxyanilino(thiocarbonyl)]-3,5-bis[bis(2-pyridylmethyl)aminomethyl]tyrosine 1-methyl ester
Thsaurus map：
Thesaurus Map

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