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CHEBI:129551 - (2S)-2-[(4R,5S)-8-(2-cyclopropylethynyl)-4-methyl-5-[[methyl-(phenylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol

ChEBI IDCHEBI:129551
ChEBI Name(2S)-2-[(4R,5S)-8-(2-cyclopropylethynyl)-4-methyl-5-[[methyl-(phenylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol
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DownloadsMolfile
FormulaC27H34N2O4S
Net Charge0
Average Mass482.646
Monoisotopic Mass482.22393
SMILESC[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@@H]1CN(C)Cc1ccccc1
InChIInChI=1S/C27H34N2O4S/c1-20-16-29(21(2)19-30)34(31,32)27-14-13-23(12-11-22-9-10-22)15-25(27)33-26(20)18-28(3)17-24-7-5-4-6-8-24/h4-8,13-15,20-22,26,30H,9-10,16-19H2,1-3H3/t20-,21+,26-/m1/s1
InChIKeyIKKPAINHCJPYFK-YZIHRLCOSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
(2S)-2-[(4R,5S)-8-(2-cyclopropylethynyl)-4-methyl-5-[[methyl-(phenylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol (CHEBI:129551) is a aromatic amine (CHEBI:33860)
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