Chem
J-GLOBAL ID：200907059128094835
Nikkaji number：J2.035.226D
O-[1-Hydroxy-1-methyl-2-(N,O-diacetyl-Tyr-Gly-amino)-3-oxobutyl]-N-acetyl-Tyr-Gly-Gly-Phe-Leu-Arg-OMe
O-[1-ヒドロキシ-1-メチル-2-(N,O-ジアセチル-Tyr-Gly-アミノ)-3-オキソブチル]-N-アセチル-Tyr-Gly-Gly-Phe-Leu-Arg-OMe
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
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
Molecular formula： C57H78N12O16
Molecular formula furigana： C57-H78-N12-O16
Molecular weight： 1187.319
InChI：
InChI=1S/C57H78N12O16/c1-32(2)25-43(53(79)67-42(55(81)83-8)15-12-24-60-56(58)59)68-54(80)46(26-37-13-10-9-11-14-37)66-48(75)30-61-47(74)29-62-51(77)44(64-34(4)71)28-39-18-22-41(23-19-39)85-57(7,82)50(33(3)70)69-49(76)31-63-52(78)45(65-35(5)72)27-38-16-20-40(21-17-38)84-36(6)73/h9-11,13-14,16-23,32,42-46,50,82H,12,15,24-31H2,1-8H3,(H,61,74)(H,62,77)(H,63,78)(H,64,71)(H,65,72)(H,66,75)(H,67,79)(H,68,80)(H,69,76)(H4,58,59,60)/t42-,43-,44-,45-,46-,50?,57?/m0/s1
InChI key：
MDQGYPQBEHUPRR-MNJGMCDZSA-N
SMILES：
COC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(OC(C)(O)C(NC(=O)CNC(=O)[C@H](Cc2ccc(OC(=O)C)cc2)NC(=O)C)C(=O)C)cc1)NC(=O)C
Systematic name (3)：
- O-[1-ヒドロキシ-1-メチル-2-(N,O-ジアセチル-Tyr-Gly-アミノ)-3-オキソブチル]-N-アセチル-Tyr-Gly-Gly-Phe-Leu-Arg-OMe
- メチル (2S)-2-[(2S)-2-[(2S)-2-(2-{2-[(2S)-3-{4-[(3-{2-[(2S)-3-[4-(アセチルオキシ)フェニル]-2-アセトアミドプロパンアミド]アセトアミド}-2-ヒドロキシ-4-オキソペンタン-2-イル)オキシ]フェニル}-2-アセトアミドプロパンアミド]アセトアミド}アセトアミド)-3-フェニルプロパンアミド]-4-メチルペンタンアミド]-5-カルバムイミドアミドペンタノアート
- methyl (2S)-2-[(2S)-2-[(2S)-2-(2-{2-[(2S)-3-{4-[(3-{2-[(2S)-3-[4-(acetyloxy)phenyl]-2-acetamidopropanamido]acetamido}-2-hydroxy-4-oxopentan-2-yl)oxy]phenyl}-2-acetamidopropanamido]acetamido}acetamido)-3-phenylpropanamido]-4-methylpentanamido]-5-carbamimidamidopentanoate
- O-[1-Hydroxy-1-methyl-2-(N,O-diacetyl-Tyr-Gly-amino)-3-oxobutyl]-N-acetyl-Tyr-Gly-Gly-Phe-Leu-Arg-OMe
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