Retosiban
(3R,6R)-6-[(2S)-butan-2-yl]-3-(2,3-dihydro-1H-inden-2-yl)-1-[(1R)-1-(2-methyl-1,3-oxazol-4-yl)-2-morpholin-4-yl-2-oxoethyl]piperazine-2,5-dione
Molecular Identity
Retosiban
(3R,6R)-6-[(2S)-butan-2-yl]-3-(2,3-dihydro-1H-inden-2-yl)-1-[(1R)-1-(2-methyl-1,3-oxazol-4-yl)-2-morpholin-4-yl-2-oxoethyl]piperazine-2,5-dione
PubChem CID: 11340891
Retosiban is a dipeptide.
2D Structure
Properties
C27H34N4O5
Molecular Formula
494.60
Molecular Weight
g/mol
494.2529
Exact Mass
Da
2.6
XLogP
Drug-like (Lipinski: < 5)
105
TPSA
Good oral absorption (< 140 A²)
1
H-Bond Donors
6
H-Bond Acceptors
819
Complexity
SMILES
Canonical SMILES
SMILES: CCC(C)C1C(=O)NC(C(=O)N1C(C2=COC(=N2)C)C(=O)N3CCOCC3)C4CC5=CC=CC=C5C4Isomeric SMILES
SMILES: CC[C@H](C)[C@@H]1C(=O)N[C@@H](C(=O)N1[C@H](C2=COC(=N2)C)C(=O)N3CCOCC3)C4CC5=CC=CC=C5C4Synonyms(20)
Retosiban820957-38-8GSK221149AGSK-221149AGSK221149GIE06H28OXGSK 221149AGSK-221149(3R,6R)-6-[(2S)-butan-2-yl]-3-(2,3-dihydro-1H-inden-2-yl)-1-[(1R)-1-(2-methyl-1,3-oxazol-4-yl)-2-morpholin-4-yl-2-oxoethyl]piperazine-2,5-dioneDTXSID00231559(3R,6R)-6-[(2S)-Butan-2-yl]-3-(2,3-dihydro-1H-inden-2-yl)-1-[(1R)-1-(2-methyl-1,3-oxazol-4-yl)-2-(morpholin-4-yl)-2-oxoethyl]piperazine-2,5-dioneretosibanum(3R,6R)-6-((2S)-BUTAN-2-YL)-3-(2,3-DIHYDRO-1H-INDEN-2-YL)-1-((1R)-1-(2-METHYL-1,3-OXAZOL-4-YL)-2-(MORPHOLIN-4-YL)-2-OXOETHYL)PIPERAZINE-2,5-DIONE(3R,6R)-6-((2S)-butan-2-yl)-3-(2,3-dihydro-1H-inden-2-yl)-1-((1R)-1-(2-methyl-1,3-oxazol-4-yl)-2-morpholin-4-yl-2-oxoethyl)piperazine-2,5-dioneRefChem:879490
Data from PubChem (NCBI)
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Trials and conditions connected to Retosiban
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