Chem
J-GLOBAL ID:200907051085893436   Nikkaji number:J2.646.262B

N2-[4-Oxo-4-[2-[3-[3-carboxy-4-(3-oxo-6-hydroxy-3H-xanthene-9-yl)phenyl]thioureido]ethoxy]butanoyl]-N3-(tert-butoxycarbonyl)-L-Dap-γAbu-D-Arg-D-Arg-D-Arg-D-Arg-D-Arg-D-Arg-D-Arg-NH2

N2-[4-オキソ-4-[2-[3-[3-カルボキシ-4-(3-オキソ-6-ヒドロキシ-3H-キサンテン-9-イル)フェニル]チオウレイド]エトキシ]ブタノイル]-N3-(tert-ブトキシカルボニル)-L-Dap-γAbu-D-Arg-D-Arg-D-Arg-D-Arg-D-Arg-D-Arg-D-Arg-NH2
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: C81H128N34O19S
Molecular formula furigana: C81-H128-N34-O19-S
Molecular weight: 1914.190
InChI: InChI=1S/C81H128N34O19S/c1-81(2,3)134-80(131)106-41-56(109-60(119)26-27-61(120)132-37-36-105-79(135)107-42-20-23-45(48(38-42)71(129)130)62-46-24-21-43(116)39-57(46)133-58-40-44(117)22-25-47(58)62)64(122)97-28-11-19-59(118)108-50(13-5-30-99-73(85)86)65(123)111-52(15-7-32-101-75(89)90)67(125)113-54(17-9-34-103-77(93)94)69(127)115-55(18-10-35-104-78(95)96)70(128)114-53(16-8-33-102-76(91)92)68(126)112-51(14-6-31-100-74(87)88)66(124)110-49(63(82)121)12-4-29-98-72(83)84/h20-25,38-40,49-56,116H,4-19,26-37,41H2,1-3H3,(H2,82,121)(H,97,122)(H,106,131)(H,108,118)(H,109,119)(H,110,124)(H,111,123)(H,112,126)(H,113,125)(H,114,128)(H,115,127)(H,129,130)(H4,83,84,98)(H4,85,86,99)(H4,87,88,100)(H4,89,90,101)(H4,91,92,102)(H4,93,94,103)(H4,95,96,104)(H2,105,107,135)/t49-,50-,51-,52-,53-,54-,55-,56+/m1/s1
InChI key: XXFBYYYXOCJJQN-IOWQWMAYSA-N
SMILES: CC(C)(C)OC(=O)NC[C@H](NC(=O)CCC(=O)OCCNC(=S)Nc1ccc(c(c1)C(=O)O)c1c2ccc(O)cc2oc2cc(=O)ccc12)C(=O)NCCCC(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N
Systematic name  (3):
  • N2-[4-オキソ-4-[2-[3-[3-カルボキシ-4-(3-オキソ-6-ヒドロキシ-3H-キサンテン-9-イル)フェニル]チオウレイド]エトキシ]ブタノイル]-N3-(tert-ブトキシカルボニル)-L-Dap-γAbu-D-Arg-D-Arg-D-Arg-D-Arg-D-Arg-D-Arg-D-Arg-NH2
  • 5-[({2-[(3-{[(1S)-2-{[(tert-ブトキシ)カルボニル]アミノ}-1-[(3-{[(1R)-4-カルバムイミドアミド-1-{[(1R)-4-カルバムイミドアミド-1-{[(1R)-4-カルバムイミドアミド-1-{[(1R)-4-カルバムイミドアミド-1-{[(1R)-4-カルバムイミドアミド-1-{[(1R)-4-カルバムイミドアミド-1-{[(1R)-4-カルバムイミドアミド-1-カルバモイルブチル]カルバモイル}ブチル]カルバモイル}ブチル]カルバモイル}ブチル]カルバモイル}ブチル]カルバモイル}ブチル]カルバモイル}ブチル]カルバモイル}プロピル)カルバモイル]エチル]カルバモイル}プロパノイル)オキシ]エチル}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
  • 5-[({2-[(3-{[(1S)-2-{[(tert-butoxy)carbonyl]amino}-1-[(3-{[(1R)-4-carbamimidamido-1-{[(1R)-4-carbamimidamido-1-{[(1R)-4-carbamimidamido-1-{[(1R)-4-carbamimidamido-1-{[(1R)-4-carbamimidamido-1-{[(1R)-4-carbamimidamido-1-{[(1R)-4-carbamimidamido-1-carbamoylbutyl]carbamoyl}butyl]carbamoyl}butyl]carbamoyl}butyl]carbamoyl}butyl]carbamoyl}butyl]carbamoyl}butyl]carbamoyl}propyl)carbamoyl]ethyl]carbamoyl}propanoyl)oxy]ethyl}carbamothioyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid
Other name (1):
  • N2-[4-Oxo-4-[2-[3-[3-carboxy-4-(3-oxo-6-hydroxy-3H-xanthene-9-yl)phenyl]thioureido]ethoxy]butanoyl]-N3-(tert-butoxycarbonyl)-L-Dap-γAbu-D-Arg-D-Arg-D-Arg-D-Arg-D-Arg-D-Arg-D-Arg-NH2
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