Leritrelvir
(3S,3aS,6aR)-2-[(2S)-2-cyclohexyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(2S)-4-(cyclopentylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
Molecular Identity
Leritrelvir
(3S,3aS,6aR)-2-[(2S)-2-cyclohexyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(2S)-4-(cyclopentylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
PubChem CID: 167713195
2D Structure
Properties
C31H44F3N5O6
Molecular Formula
639.70
Molecular Weight
g/mol
639.3244
Exact Mass
Da
3.6
XLogP
Drug-like (Lipinski: < 5)
154
TPSA
May have limited oral absorption
4
H-Bond Donors
9
H-Bond Acceptors
1170
Complexity
SMILES
Canonical SMILES
SMILES: C1CCC(CC1)C(C(=O)N2CC3CCCC3C2C(=O)NC(CC4CCNC4=O)C(=O)C(=O)NC5CCCC5)NC(=O)C(F)(F)FIsomeric SMILES
SMILES: C1CCC(CC1)[C@@H](C(=O)N2C[C@@H]3CCC[C@@H]3[C@H]2C(=O)N[C@@H](C[C@@H]4CCNC4=O)C(=O)C(=O)NC5CCCC5)NC(=O)C(F)(F)FSynonyms(14)
Leritrelvir2923310-64-7CHEMBL5422898RAY1216(3S,3aS,6aR)-2-[(2S)-2-cyclohexyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(2S)-4-(cyclopentylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamideorb1744472GTPL13480RAY-1216BDBM50619398EX-A15066HY-153121H61379(1S,3aR,6aS)-2-((S)-2-cyclohexyl-2-(2,2,2-trifluoroacetamido)acetyl)-N-((S)-4-(cyclopentylamino)-3,4-dioxo-1-((S)-2-oxopyrrolidin-3-yl)butan-2-yl)octahydrocyclopenta[c]pyrrole-1-carboxamide(3~{S},3~{a}~{S},6~{a}~{R})-2-[(2~{S})-2-cyclohexyl-2-[2,2,2-tris(fluoranyl)ethanoylamino]ethanoyl]-~{N}-[(2~{S})-4-(cyclopentylamino)-3,4-bis(oxidanylidene)-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]-3,3~{a},4,5,6,6~{a}-hexahydro-1~{H}-cyclopenta[c]pyrrole-3-carboxamide
Data from PubChem (NCBI)
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