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CHEBI:94712 - (2S)-N-[(2S,3R)-4-[(3S,4aS,8aR)-3-[(tert-butylamino)-oxomethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-[[oxo(2-quinolinyl)methyl]amino]butanediamide

ChEBI IDCHEBI:94712
ChEBI Name(2S)-N-[(2S,3R)-4-[(3S,4aS,8aR)-3-[(tert-butylamino)-oxomethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-[[oxo(2-quinolinyl)methyl]amino]butanediamide
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DownloadsMolfile
FormulaC38H50N6O5
Net Charge0
Average Mass670.855
Monoisotopic Mass670.38427
SMILESCC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
InChIInChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27-,30-,31-,32-,33+/m0/s1
InChIKeyQWAXKHKRTORLEM-AZFKVOMOSA-N
ChEBI Ontology
Outgoing Relation(s)
(2S)-N-[(2S,3R)-4-[(3S,4aS,8aR)-3-[(tert-butylamino)-oxomethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-[[oxo(2-quinolinyl)methyl]amino]butanediamide (CHEBI:94712) is a asparagine derivative (CHEBI:22654)
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