Chem
J-GLOBAL ID:200907051728275417   Nikkaji number:J592.552E

[(βS)-β,2,6-Trimethyl-L-Tyr-]-3-mercapto(1)-D-Val-Gly-L-Phe-3-mercapto(1)-D-Val-OH

[(βS)-β,2,6-トリメチル-L-Tyr-]-D-Pen(1)-Gly-L-Phe-D-Pen(1)-OH
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: C33H45N5O7S2
Molecular formula furigana: C33-H45-N5-O7-S2
Molecular weight: 687.870
InChI: InChI=1S/C33H45N5O7S2/c1-17-13-21(39)14-18(2)24(17)19(3)25(34)29(42)37-26-30(43)35-16-23(40)36-22(15-20-11-9-8-10-12-20)28(41)38-27(31(44)45)33(6,7)47-46-32(26,4)5/h8-14,19,22,25-27,39H,15-16,34H2,1-7H3,(H,35,43)(H,36,40)(H,37,42)(H,38,41)(H,44,45)/t19-,22-,25-,26?,27-/m0/s1
InChI key: YQDQZNIFGIPRHF-ZWQILYLFSA-N
SMILES: C[C@H]([C@H](N)C(=O)NC1C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(=O)O)C(C)(C)SSC1(C)C)c1c(C)cc(O)cc1C
Systematic name  (4):
  • [(βS)-β,2,6-トリメチル-L-Tyr-]-D-Pen(1)-Gly-L-Phe-D-Pen(1)-OH
  • [(βS)-β,2,6-トリメチル-L-Tyr-]-3-メルカプト(1)-D-Val-Gly-L-Phe-3-メルカプト(1)-D-Val-OH
  • (4S,7S,13S)-13-[(2S,3S)-2-アミノ-3-(4-ヒドロキシ-2,6-ジメチルフェニル)ブタンアミド]-7-ベンジル-3,3,14,14-テトラメチル-6,9,12-トリオキソ-1,2-ジチア-5,8,11-トリアザシクロテトラデカン-4-カルボン酸
  • (4S,7S,13S)-13-[(2S,3S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)butanamido]-7-benzyl-3,3,14,14-tetramethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid
Other name (1):
  • [(βS)-β,2,6-Trimethyl-L-Tyr-]-3-mercapto(1)-D-Val-Gly-L-Phe-3-mercapto(1)-D-Val-OH
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