Simenepag Isopropyl
propan-2-yl 5-[[(2R)-1-[4-[(1S)-1-hydroxyhexyl]phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate
Molecular Identity
Simenepag Isopropyl
propan-2-yl 5-[[(2R)-1-[4-[(1S)-1-hydroxyhexyl]phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate
PubChem CID: 46902081
2D Structure
Properties
C26H35NO5S
Molecular Formula
473.60
Molecular Weight
g/mol
473.2236
Exact Mass
Da
4.9
XLogP
Drug-like (Lipinski: < 5)
104
TPSA
Good oral absorption (< 140 A²)
1
H-Bond Donors
6
H-Bond Acceptors
622
Complexity
SMILES
Canonical SMILES
SMILES: CCCCCC(C1=CC=C(C=C1)N2C(CCC2=O)COCC3=CC=C(S3)C(=O)OC(C)C)OIsomeric SMILES
SMILES: CCCCC[C@@H](C1=CC=C(C=C1)N2[C@H](CCC2=O)COCC3=CC=C(S3)C(=O)OC(C)C)OSynonyms(20)
SIMENEPAG ISOPROPYLSimenepag isopropyl [USAN]AGN-210669910562-13-9UNII-8908HU0G4K8908HU0G4KAGN 210669Simenepag isopropyl (USAN)SIMENEPAG ISOPROPYL [WHO-DD]2-Thiophenecarboxylic acid, 5-((((2R)-1-(4-((1S)-1-hydroxyhexyl)phenyl)-5-oxo-2-pyrrolidinyl)methoxy)methyl)-, 1-methylethyl ester2-THIOPHENECARBOXYLIC ACID,5-((((2R)-1-(4-((1S)-1-HYDROXYHEXYL)PHENYL)-5-OXO-2-PYRROLIDINYL)METHOXY)METHYL)-,1-METHYLETHYL ESTER1-METHYLETHYL 5-((((2R)-1-(4-((1S)-1-HYDROXYHEXYL)PHENYL)-5-OXOPYRROLIDIN-2-YL)METHOXY)METHYL)THIOPHENE-2-CARBOXYLATE1-Methylethyl 5-({[(2R)-1-{4-[(1S)-1-hydroxyhexyl]phenyl}-5-oxopyrrolidin-2-yl]methoxy}methyl)thiophene-2-carboxylatepropan-2-yl 5-((((2R)-1-(4-((1S)-1-hydroxyhexyl)phenyl)-5-oxopyrrolidin-2-yl)methoxy)methyl)thiophene-2-carboxylatepropan-2-yl 5-({[(2R)-1-{4-[(1S)-1-hydroxyhexyl]phenyl}-5-oxopyrrolidin-2-yl]methoxy}methyl)thiophene-2-carboxylate
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to Simenepag Isopropyl
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