Chem
J-GLOBAL ID：200907027801676184   Nikkaji number：J1.724.585F

Cyclotheonamide E2

シクロテオナミドE2
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： C42H56N10O9
Molecular formula furigana： C42-H56-N10-O9
Molecular weight： 844.971
InChI： InChI=1S/C42H56N10O9/c1-4-24(2)34-39(59)48-28(22-26-14-17-29(53)18-15-26)16-19-33(54)46-23-31(50-36(56)25(3)47-37(57)27-10-6-5-7-11-27)41(61)52-21-9-13-32(52)38(58)49-30(35(55)40(60)51-34)12-8-20-45-42(43)44/h5-7,10-11,14-19,24-25,28,30-32,34,53H,4,8-9,12-13,20-23H2,1-3H3,(H,46,54)(H,47,57)(H,48,59)(H,49,58)(H,50,56)(H,51,60)(H4,43,44,45)/t24-,25+,28-,30+,31+,32+,34-/m1/s1
InChI key： YSNKBNIOHORIHX-IWAAUORFSA-N
SMILES： CC[C@@H](C)[C@H]1NC(=O)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CNC(=O)C=C[C@H](Cc2ccc(O)cc2)NC1=O)NC(=O)[C@H](C)NC(=O)c1ccccc1
Systematic name  (3)：
  • (3S)-2-オキソ-3-(3-グアニジノプロピル)シクロ[βAla-D-Ile-[(4S)-4-アミノ*-5-(4-ヒドロキシフェニル)-2-ペンテノイル]-N2-(N-ベンゾイル-L-Ala-)-L-Dap*-L-Pro-]
  • (2S)-N-[(3S,7R,10S,16S,21aS)-7-[(2R)-ブタン-2-イル]-3-(3-カルバムイミドアミドプロピル)-10-[(4-ヒドロキシフェニル)メチル]-1,4,5,8,13,17-ヘキサオキソ-1H,2H,3H,4H,5H,6H,7H,8H,9H,10H,13H,14H,15H,16H,17H,19H,20H,21H,21aH-ピロロ[2,1-j]1,4,8,11,15-ペンタアザシクロノナデカン-16-イル]-2-(フェニルホルムアミド)プロパンアミド
  • (2S)-N-[(3S,7R,10S,16S,21aS)-7-[(2R)-butan-2-yl]-3-(3-carbamimidamidopropyl)-10-[(4-hydroxyphenyl)methyl]-1,4,5,8,13,17-hexaoxo-1H,2H,3H,4H,5H,6H,7H,8H,9H,10H,13H,14H,15H,16H,17H,19H,20H,21H,21aH-pyrrolo[2,1-j]1,4,8,11,15-pentaazacyclononadecan-16-yl]-2-(phenylformamido)propanamide
Other name (4)：
  • (3S)-2-Oxo-3-(3-guanidinopropyl)cyclo[βAla-D-Ile-[(4S)-4-amino*-5-(4-hydroxyphenyl)-2-pentenoyl]-N2-(N-benzoyl-L-Ala-)-L-Dap*-L-Pro-]
  • シクロテナオミドE2
  • Cyclotheonamide E2
  • シクロテオナミドE2
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