(3S,6S,7R,8aR)-6-[3-(2-hydroxyethoxy)phenyl]-N-[5-[(2-mercapto-1-oxoethyl)amino]pentyl]-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide (CHEBI:125216)

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CHEBI:125216 - (3S,6S,7R,8aR)-6-[3-(2-hydroxyethoxy)phenyl]-N-[5-[(2-mercapto-1-oxoethyl)amino]pentyl]-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide

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ChEBI ID	CHEBI:125216
ChEBI Name	(3S,6S,7R,8aR)-6-[3-(2-hydroxyethoxy)phenyl]-N-[5-[(2-mercapto-1-oxoethyl)amino]pentyl]-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide
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Formula	C27H40N4O6S
Net Charge	0
Average Mass	548.706
Monoisotopic Mass	548.26686
SMILES	CC(C)C[C@@H]1NC(=O)[C@H]2C[C@@H](C(=O)NCCCCCNC(=O)CS)[C@@H](c3cccc(OCCO)c3)N2C1=O
InChI	InChI=1S/C27H40N4O6S/c1-17(2)13-21-27(36)31-22(26(35)30-21)15-20(24(31)18-7-6-8-19(14-18)37-12-11-32)25(34)29-10-5-3-4-9-28-23(33)16-38/h6-8,14,17,20-22,24,32,38H,3-5,9-13,15-16H2,1-2H3,(H,28,33)(H,29,34)(H,30,35)/t20-,21+,22-,24-/m1/s1
InChIKey	KMJRLGVVZSKVQB-JTOYRKQZSA-N

ChEBI Ontology

Outgoing Relation(s)
	(3S,6S,7R,8aR)-6-[3-(2-hydroxyethoxy)phenyl]-N-[5-[(2-mercapto-1-oxoethyl)amino]pentyl]-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide (CHEBI:125216) is a pyrrolidines (CHEBI:38260)

Manual Xrefs	Databases
LSM-36684	LINCS