1-[[(4R,5R)-8-(2-cyclopentylethynyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-3-(2,5-difluorophenyl)-1-methylurea (CHEBI:119550)

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CHEBI:119550 - 1-[[(4R,5R)-8-(2-cyclopentylethynyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-3-(2,5-difluorophenyl)-1-methylurea

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ChEBI ID	CHEBI:119550
ChEBI Name	1-[[(4R,5R)-8-(2-cyclopentylethynyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-3-(2,5-difluorophenyl)-1-methylurea
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Downloads	Molfile

Formula	C29H35F2N3O5S
Net Charge	0
Average Mass	575.678
Monoisotopic Mass	575.22655
SMILES	C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CCCC3)cc2O[C@H]1CN(C)C(=O)Nc1cc(F)ccc1F
InChI	InChI=1S/C29H35F2N3O5S/c1-19-16-34(20(2)18-35)40(37,38)28-13-10-22(9-8-21-6-4-5-7-21)14-26(28)39-27(19)17-33(3)29(36)32-25-15-23(30)11-12-24(25)31/h10-15,19-21,27,35H,4-7,16-18H2,1-3H3,(H,32,36)/t19-,20-,27+/m1/s1
InChIKey	CROBQSVNIOLQSN-DVHCVUMVSA-N

ChEBI Ontology

Outgoing Relation(s)
	1-[[(4R,5R)-8-(2-cyclopentylethynyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-3-(2,5-difluorophenyl)-1-methylurea (CHEBI:119550) is a ureas (CHEBI:47857)

Manual Xrefs	Databases
LSM-30997	LINCS