(2S)-2-[(4S,5R)-8-(1-cyclopentenyl)-5-[[(2-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol (CHEBI:128422)

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CHEBI:128422 - (2S)-2-[(4S,5R)-8-(1-cyclopentenyl)-5-[[(2-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol

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ChEBI ID	CHEBI:128422
ChEBI Name	(2S)-2-[(4S,5R)-8-(1-cyclopentenyl)-5-[[(2-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol
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Downloads	Molfile

Formula	C27H35FN2O4S
Net Charge	0
Average Mass	502.652
Monoisotopic Mass	502.23016
SMILES	C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@H]1CN(C)Cc1ccccc1F
InChI	InChI=1S/C27H35FN2O4S/c1-19-15-30(20(2)18-31)35(32,33)27-13-12-22(21-8-4-5-9-21)14-25(27)34-26(19)17-29(3)16-23-10-6-7-11-24(23)28/h6-8,10-14,19-20,26,31H,4-5,9,15-18H2,1-3H3/t19-,20-,26-/m0/s1
InChIKey	PQGYKYWXFAJTLI-DYLHXGEVSA-N

Roles Classification

Bronsted base A molecular entity capable of accepting a hydron from a donor (Brønsted acid).

ChEBI Ontology

Outgoing Relation(s)
	(2S)-2-[(4S,5R)-8-(1-cyclopentenyl)-5-[[(2-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol (CHEBI:128422) is a aromatic amine (CHEBI:33860)

Manual Xrefs	Databases
LSM-39977	LINCS