Chem
J-GLOBAL ID：200907088475474060   Nikkaji number：J2.080.913B

Phthalic acid hydrogen 1-[(2S)-2-[[5-methyl-6-oxo-7-[(1-methyl-L-pGlu-L-Phe-N-methyl-L-Ile-N-methyl-L-Ala-N-methyl-L-Val-N-methyl-L-Val-N-methyl-L-Val-N-methyl-L-Val-N-methyl-L-Ala-N-methyl-L-Val-N-methyl-L-Val-)(methyl)amino]-1,2-dithia-5-azacyclooctane-4-yl]carbonylamino]-3-phenylpropyl] ester

フタル酸水素1-[(2S)-2-[[5-メチル-6-オキソ-7-[(1-メチル-L-pGlu-L-Phe-N-メチル-L-Ile-N-メチル-L-Ala-N-メチル-L-Val-N-メチル-L-Val-N-メチル-L-Val-N-メチル-L-Val-N-メチル-L-Ala-N-メチル-L-Val-N-メチル-L-Val-)(メチル)アミノ]-1,2-ジチア-5-アザシクロオクタン-4-イル]カルボニルアミノ]-3-フェニルプロピル]
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： C91H138N14O18S2
Molecular formula furigana： C91-H138-N14-O18-S2
Molecular weight： 1780.310
InChI： InChI=1S/C91H138N14O18S2/c1-29-57(14)76(105(28)81(111)65(47-61-40-34-31-35-41-61)93-77(107)66-44-45-69(106)96(66)19)89(119)95(18)59(16)80(110)100(23)73(54(8)9)86(116)103(26)75(56(12)13)88(118)104(27)74(55(10)11)87(117)101(24)70(51(2)3)83(113)94(17)58(15)79(109)99(22)72(53(6)7)85(115)102(25)71(52(4)5)84(114)98(21)68-50-125-124-49-67(97(20)82(68)112)78(108)92-62(46-60-38-32-30-33-39-60)48-123-91(122)64-43-37-36-42-63(64)90(120)121/h30-43,51-59,62,65-68,70-76H,29,44-50H2,1-28H3,(H,92,108)(H,93,107)(H,120,121)/t57-,58-,59-,62-,65-,66-,67?,68?,70-,71-,72-,73-,74-,75-,76-/m0/s1
InChI key： VCSYRIDDTYPKCC-GRFAGHKFSA-N
SMILES： CC[C@H](C)[C@H](N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCC(=O)N1C)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)C1CSSCC(N(C)C1=O)C(=O)N[C@H](COC(=O)c1ccccc1C(=O)O)Cc1ccccc1
Systematic name  (3)：
  • フタル酸水素1-[(2S)-2-[[5-メチル-6-オキソ-7-[(1-メチル-L-pGlu-L-Phe-N-メチル-L-Ile-N-メチル-L-Ala-N-メチル-L-Val-N-メチル-L-Val-N-メチル-L-Val-N-メチル-L-Val-N-メチル-L-Ala-N-メチル-L-Val-N-メチル-L-Val-)(メチル)アミノ]-1,2-ジチア-5-アザシクロオクタン-4-イル]カルボニルアミノ]-3-フェニルプロピル]
  • 2-{[(2S)-2-({7-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-N,3-ジメチル-2-[(2S)-N-メチル-2-{[(2S)-1-メチル-5-オキソピロリジン-2-イル]ホルムアミド}-3-フェニルプロパンアミド]ペンタンアミド]-N-メチルプロパンアミド]-N,3-ジメチルブタンアミド]-N,3-ジメチルブタンアミド]-N,3-ジメチルブタンアミド]-N,3-ジメチルブタンアミド]-N-メチルプロパンアミド]-N,3-ジメチルブタンアミド]-N,3-ジメチルブタンアミド]-5-メチル-6-オキソ-1,2,5-ジチアゾカン-4-イル}ホルムアミド)-3-フェニルプロポキシ]カルボニル}安息香酸
  • 2-{[(2S)-2-({7-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-N,3-dimethyl-2-[(2S)-N-methyl-2-{[(2S)-1-methyl-5-oxopyrrolidin-2-yl]formamido}-3-phenylpropanamido]pentanamido]-N-methylpropanamido]-N,3-dimethylbutanamido]-N,3-dimethylbutanamido]-N,3-dimethylbutanamido]-N,3-dimethylbutanamido]-N-methylpropanamido]-N,3-dimethylbutanamido]-N,3-dimethylbutanamido]-5-methyl-6-oxo-1,2,5-dithiazocan-4-yl}formamido)-3-phenylpropoxy]carbonyl}benzoic acid
Other name (1)：
  • Phthalic acid hydrogen 1-[(2S)-2-[[5-methyl-6-oxo-7-[(1-methyl-L-pGlu-L-Phe-N-methyl-L-Ile-N-methyl-L-Ala-N-methyl-L-Val-N-methyl-L-Val-N-methyl-L-Val-N-methyl-L-Val-N-methyl-L-Ala-N-methyl-L-Val-N-methyl-L-Val-)(methyl)amino]-1,2-dithia-5-azacyclooctane-4-yl]carbonylamino]-3-phenylpropyl] ester
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