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CHEBI:96099 - N-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-pyrazinecarboxamide

ChEBI IDCHEBI:96099
ChEBI NameN-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-pyrazinecarboxamide
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Last Modified7 March 2018
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FormulaC26H34N4O5S
Net Charge0
Average Mass514.648
Monoisotopic Mass514.22499
SMILESCC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)c1cnccn1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O
InChIInChI=1S/C26H34N4O5S/c1-18(2)7-6-8-21-9-10-25-23(13-21)35-24(16-29(5)26(32)22-14-27-11-12-28-22)19(3)15-30(20(4)17-31)36(25,33)34/h9-14,18-20,24,31H,7,15-17H2,1-5H3/t19-,20+,24+/m1/s1
InChIKeyALBVOUUIQWHTKA-NMMYMHLASA-N
ChEBI Ontology
Outgoing Relation(s)
N-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-pyrazinecarboxamide (CHEBI:96099) is a pyrazines (CHEBI:38314)
N-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-pyrazinecarboxamide (CHEBI:96099) is a tertiary carboxamide (CHEBI:140326)
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