CHEBI:125719 - (2S)-2-[(4S,5R)-4-methyl-5-[[methyl(propyl)amino]methyl]-1,1-dioxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol

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ChEBI Name (2S)-2-[(4S,5R)-4-methyl-5-[[methyl(propyl)amino]methyl]-1,1-dioxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol
ChEBI ID CHEBI:125719
Stars This entity has been manually annotated by a third party.
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Formula C25H33N3O4S
Net Charge 0
Average Mass 471.614
Monoisotopic Mass 471.21918
InChI InChI=1S/C25H33N3O4S/c1-5-14-27(4)17-24-19(2)16-28(20(3)18-29)33(30,31)25-9-8-22(15-23(25)32-24)7-6-21-10-12-26-13-11-21/h8-13,15,19-20,24,29H,5,14,16-18H2,1-4H3/t19-,20-,24-/m0/s1
InChIKey OLEULROXDBOBLY-SKPFHBQLSA-N
SMILES CCCN(C)C[C@H]1[C@H](CN(S(=O)(=O)C2=C(O1)C=C(C=C2)C#CC3=CC=NC=C3)[C@@H](C)CO)C
ChEBI Ontology
Outgoing (2S)-2-[(4S,5R)-4-methyl-5-[[methyl(propyl)amino]methyl]-1,1-dioxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol (CHEBI:125719) is a aromatic ether (CHEBI:35618)
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