CHEBI:126524 - 4-[(4R,5S)-5-[[cyclopropylmethyl(methyl)amino]methyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]benzonitrile

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ChEBI Name 4-[(4R,5S)-5-[[cyclopropylmethyl(methyl)amino]methyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]benzonitrile
ChEBI ID CHEBI:126524
Stars This entity has been manually annotated by a third party.
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Formula C26H33N3O4S
Net Charge 0
Average Mass 483.625
Monoisotopic Mass 483.21918
InChI InChI=1S/C26H33N3O4S/c1-18-14-29(19(2)17-30)34(31,32)26-11-10-23(22-8-6-20(13-27)7-9-22)12-24(26)33-25(18)16-28(3)15-21-4-5-21/h6-12,18-19,21,25,30H,4-5,14-17H2,1-3H3/t18-,19+,25-/m1/s1
InChIKey DPPRDHUULHYEIR-HHJKRLRDSA-N
SMILES C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C#N)O[C@@H]1CN(C)CC4CC4)[C@@H](C)CO
ChEBI Ontology
Outgoing 4-[(4R,5S)-5-[[cyclopropylmethyl(methyl)amino]methyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]benzonitrile (CHEBI:126524) is a benzenes (CHEBI:22712)
4-[(4R,5S)-5-[[cyclopropylmethyl(methyl)amino]methyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]benzonitrile (CHEBI:126524) is a nitrile (CHEBI:18379)
Manual Xref Database
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