Chem
J-GLOBAL ID：200907044176150022   Nikkaji number：J2.775.231D

BQ518

シクロ[D-αAsp-L-Pro-[(2S)-2-(2-チエニル)-Gly-]-L-Leu-D-Trp-]
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： C32H38N6O7S
Molecular formula furigana： C32-H38-N6-O7-S
Molecular weight： 650.750
InChI： InChI=1S/C32H38N6O7S/c1-17(2)13-21-28(41)34-22(14-18-16-33-20-8-4-3-7-19(18)20)29(42)36-23(15-26(39)40)32(45)38-11-5-9-24(38)30(43)37-27(31(44)35-21)25-10-6-12-46-25/h3-4,6-8,10,12,16-17,21-24,27,33H,5,9,11,13-15H2,1-2H3,(H,34,41)(H,35,44)(H,36,42)(H,37,43)(H,39,40)/t21-,22+,23+,24-,27+/m0/s1
InChI key： KXUDUVUGZWJNHV-QEXRHJMMSA-N
SMILES： CC(C)C[C@@H]1NC(=O)[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O)c1cccs1
Systematic name  (3)：
  • シクロ[D-αAsp-L-Pro-[(2S)-2-(2-チエニル)-Gly-]-L-Leu-D-Trp-]
  • 2-[(3S,6S,9R,12R,17aS)-9-[(1H-インドール-3-イル)メチル]-6-(2-メチルプロピル)-1,4,7,10,13-ペンタオキソ-3-(チオフェン-2-イル)-ヘキサデカヒドロ-1H-ピロロ[1,2-a]1,4,7,10,13-ペンタアザシクロペンタデカン-12-イル]酢酸
  • 2-[(3S,6S,9R,12R,17aS)-9-[(1H-indol-3-yl)methyl]-6-(2-methylpropyl)-1,4,7,10,13-pentaoxo-3-(thiophen-2-yl)-hexadecahydro-1H-pyrrolo[1,2-a]1,4,7,10,13-pentaazacyclopentadecan-12-yl]acetic acid
Other name (2)：
  • Cyclo[D-αAsp-L-Pro-[(2S)-2-(2-thienyl)-Gly-]-L-Leu-D-Trp-]
  • BQ518
CAS registry number： 136554-29-5
KEGG COMPOUND： C11589
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