Chem
J-GLOBAL ID：200907049451509534   Nikkaji number：J621.450I

BQ-788

BQ-788
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： C34H50N5NaO7
Molecular formula furigana： C34-H50-N5-NA-O7
Molecular weight： 663.792
InChI： InChI=1S/C34H51N5O7.Na/c1-8-9-16-25(31(42)43)35-29(40)26(18-23-20-38(33(45)46-7)28-17-11-10-15-24(23)28)36-30(41)27(19-34(4,5)6)37-32(44)39-21(2)13-12-14-22(39)3;/h10-11,15,17,20-22,25-27H,8-9,12-14,16,18-19H2,1-7H3,(H,35,40)(H,36,41)(H,37,44)(H,42,43);/q;+1/p-1/t21-,22+,25-,26-,27+;/m1./s1
InChI key： QCVIFBRTTLMEOV-FUKQNADPSA-M
SMILES： CCCC[C@@H](NC(=O)[C@@H](Cc1cn(C(=O)OC)c2ccccc12)NC(=O)[C@H](CC(C)(C)C)NC(=O)N1[C@@H](C)CCC[C@H]1C)C(=O)O[Na]
Systematic name  (4)：
  • N-[[(2R)-2α,6α-ジメチルピペリジン-1-イル]カルボニル]-4-メチル-L-Leu-1-(メトキシカルボニル)-D-Trp-D-Nle-OHナトリウム
  • N-[[(2R,6S)-2,6-ジメチル-1-ピペリジニル]カルボニル]-4-メチル-L-Leu-1-(メトキシカルボニル)-D-Trp-D-Nle-ONa
  • メチル 3-[(2R)-2-[(2S)-2-{[(2R,6S)-2,6-ジメチルピペリジン-1-カルボニル]アミノ}-4,4-ジメチルペンタンアミド]-2-{[(2R)-1-オキソ-1-(ソジオオキシ)ヘキサン-2-イル]カルバモイル}エチル]-1H-インドール-1-カルボキシラート
  • methyl 3-[(2R)-2-[(2S)-2-{[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino}-4,4-dimethylpentanamido]-2-{[(2R)-1-oxo-1-(sodiooxy)hexan-2-yl]carbamoyl}ethyl]-1H-indole-1-carboxylate
Other name (3)：
  • BQ-788
  • N-[[(2R)-2α,6α-Dimethylpiperidin-1-yl]carbonyl]-4-methyl-L-Leu-1-(methoxycarbonyl)-D-Trp-D-Nle-OHsodium
  • N-[[(2R,6S)-2,6-Dimethyl-1-piperidinyl]carbonyl]-4-methyl-L-Leu-1-(methoxycarbonyl)-D-Trp-D-Nle-ONa
CAS registry number： 156161-89-6
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