CHEBI:96665 - 3-(2-fluorophenyl)-1-[[(4R,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-1-methylurea

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 3-(2-fluorophenyl)-1-[[(4R,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-1-methylurea
ChEBI ID CHEBI:96665
Stars This entity has been manually annotated by a third party.
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Formula C27H34FN3O5S
Net Charge 0
Average Mass 531.641
Monoisotopic Mass 531.22032
InChI InChI=1S/C27H34FN3O5S/c1-5-6-7-10-21-13-14-26-24(15-21)36-25(19(2)16-31(20(3)18-32)37(26,34)35)17-30(4)27(33)29-23-12-9-8-11-22(23)28/h8-9,11-15,19-20,25,32H,5-6,16-18H2,1-4H3,(H,29,33)/t19-,20-,25-/m1/s1
InChIKey ZRJLNIRQYSTGIF-UMEGOILYSA-N
SMILES CCCC#CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@H]([C@H](O2)CN(C)C(=O)NC3=CC=CC=C3F)C)[C@H](C)CO
ChEBI Ontology
Outgoing 3-(2-fluorophenyl)-1-[[(4R,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-1-methylurea (CHEBI:96665) is a ureas (CHEBI:47857)
Manual Xref Database
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