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(3R,6R)-3-(2,3-Dihydro-1H-inden-2-yl)-1-((1R)-1-(2,6-dimethyl-3-pyridinyl)-2-(4-morpholinyl)-2-oxoethyl)-6-((1S)-1-methylpropyl)-2,5-piperazinedione

HCID 11634973
NotesReactions
Basic informationOverviewNames & identifiersPropertiesChemistry & industryRelated reactionsCompound notes
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Basic information

CAS
872599-83-2
Standard SMILES
CC[C@H](C)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)N1CCOCC1)c1ccc(C)nc1C
InChIKey
UWHCWRQFNKUYCG-QUZACWSFSA-N
Molecular formula
C30H38N4O4
Average molar mass
518.6 g/mol
Monoisotopic mass
518.2893057

Overview

Epelsiban is a dipeptide.

Names & identifiers

Preferred name
(3R,6R)-3-(2,3-Dihydro-1H-inden-2-yl)-1-((1R)-1-(2,6-dimethyl-3-pyridinyl)-2-(4-morpholinyl)-2-oxoethyl)-6-((1S)-1-methylpropyl)-2,5-piperazinedione
IUPAC
(3R,6R)-6-[(2S)-butan-2-yl]-3-(2,3-dihydro-1H-inden-2-yl)-1-[(1R)-1-(2,6-dimethyl-3-pyridinyl)-2-morpholin-4-yl-2-oxoethyl]piperazine-2,5-dione
English name
Epelsiban
Molecular formula
C30H38N4O4
Molecular weight
518.65

Names & synonyms

EPELSIBAN872599-83-2T2EZ19HX73(3R,6R)-3-(2,3-Dihydro-1H-inden-2-yl)-1-((1R)-1-(2,6-dimethyl-3-pyridinyl)-2-(4-morpholinyl)-2-oxoethyl)-6-((1S)-1-methylpropyl)-2,5-piperazinedione2,5-PIPERAZINEDIONE, 3-(2,3-DIHYDRO-1H-INDEN-2-YL)-1-((1R)-1-(2,6-DIMETHYL-3-PYRIDINYL)-2-(4-MORPHOLINYL)-2-OXOETHYL)-6-((1S)-1-METHYLPROPYL)-, (3R,6R)-epelsibanum(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[(1R)-1-(2,6-dimethyl-3-pyridinyl)-2-(4-morpholinyl)-2-oxoethyl]-6-[(1S)-1-methylpropyl]-2,5-piperazinedioneRefChem:906044(3R,6R)-6-((2S)-butan-2-yl)-3-(2,3-dihydro-1H-inden-2-yl)-1-((1R)-1-(2,6-dimethylpyridin-3-yl)-2-(morpholin-4-yl)-2-oxoethyl)piperazine-2,5-dioneGSK557296Epelsiban [USAN]GSK-557296
Show more names
(3R,6R)-6-((S)-sec-butyl)-3-(2,3-dihydro-1H-inden-2-yl)-1-((R)-1-(2,6-dimethylpyridin-3-yl)-2-morpholino-2-oxoethyl)piperazine-2,5-dione2,5-Piperazinedione, 3-(2,3-dihydro-1H-inden-2-yl)-1-[(1R)-1-(2,6-dimethyl-3-pyridinyl)-2-(4-morpholinyl)-2-oxoethyl]-6-[(1S)-1-methylpropyl]-, (3R,6R)-
GSK 557296(3R,6R)-6-[(2S)-butan-2-yl]-3-(2,3-dihydro-1H-inden-2-yl)-1-[(1R)-1-(2,6-dimethylpyridin-3-yl)-2-morpholin-4-yl-2-oxoethyl]piperazine-2,5-dioneEpelsiban (USAN)(3R,6R)-3-(2,3-Dihydro-1H-inden-2-yl)-1-((1R)-1-(2,6-dimethylpyridin-3-yl)-2-(morpholin- 4-yl)-2-oxoethyl)-6-((1S)-1-methylpropyl)piperazine-2,5-dione2,5-Piperazinedione, 3-(2,3-dihydro-1H-inden-2-yl)-1-((1R)-1-(2,6-dimethyl-3-pyridinyl)- 2-(4-morpholinyl)-2-oxoethyl)-6-((1S)-1-methylpropyl)-, (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-(1-(2,6-dimethyl-3-pyridinyl)-2-(4-morpholinyl)-2-oxoethyl)-6-(1-methylpropyl)-2,5-piperazinedioneEpelsiban [USAN:INN]UNII-T2EZ19HX73

Database identifiers

CAS
872599-83-2
PubChem CID
11634973
DTXSID
DTXSID701029864
ChEMBL
CHEMBL2037511
ChEBI
CHEBI:177448
UNII
T2EZ19HX73

Properties

Computed structural properties

XLogP
3.5
Topological polar surface area
91.8 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
5
Rotatable bonds
6
Heavy atoms
38
Formal charge
0
Complexity
862

Experimental & physicochemical properties

DrugsPharmaceuticals -> Listed in ZINC15

Physicochemical properties

Boiling point
790.6 · 790.6±60.0 °C(Predicted)
Density
1.214 · 1.214±0.06 g/cm3(Predicted)
storage temp.
-20 °C · Store at -20°C
solubility
Soluble in DMSO
pka
13.16 · 13.16±0.60(Predicted)
FDA UNII
2 EZ19HX73 · T2EZ19HX73

Chemistry & industry

Applications

UsesEpelsiban (GSK 557296) is a potent, selective and orally bioavailable oxytocin receptor antagonist, with a pKi of 9.9 for human oxytocin receptor.

Suppliers8 total

上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
BOC Sciences16314854226; +8616314854226 · [email protected]
上海陶术生物科技股份有限公司13564774135 · [email protected]
范德(北京)生物科技有限责任公司15911056312 · [email protected]
上海智乾生物科技有限公司[email protected]
TargetMol中国(陶术生物)15002134094 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354 · [email protected]
山东子易医药有限公司13173053288 · [email protected]

Additional notes

DefinitionChEBI: Epelsiban is a dipeptide.

Related reactions

5 records
New reaction record
HRID 220074 reaction equation
HRID 220074As productuspto-grants-2012_06
HRID 402855 reaction equation
HRID 402855As productuspto-grants-2014_06
HRID 1479280 reaction equation
HRID 1479280As productuspto-grants-2016_08
HRID 1986612 reaction equation
HRID 1986612As productuspto-grants-2009_06
HRID 2074371 reaction equation
HRID 2074371As productuspto-grants-2011_04

Compound notes

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