Lefradafiban
methyl 2-[(3S,5S)-5-[[4-[4-[(Z)-N'-methoxycarbonylcarbamimidoyl]phenyl]phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate
Molecular Identity
Lefradafiban
methyl 2-[(3S,5S)-5-[[4-[4-[(Z)-N'-methoxycarbonylcarbamimidoyl]phenyl]phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate
PubChem CID: 9576916
2D Structure
Properties
C23H25N3O6
Molecular Formula
439.50
Molecular Weight
g/mol
439.1743
Exact Mass
Da
2.7
XLogP
Drug-like (Lipinski: < 5)
129
TPSA
Good oral absorption (< 140 A²)
2
H-Bond Donors
6
H-Bond Acceptors
696
Complexity
SMILES
Canonical SMILES
SMILES: COC(=O)CC1CC(NC1=O)COC2=CC=C(C=C2)C3=CC=C(C=C3)C(=NC(=O)OC)NIsomeric SMILES
SMILES: COC(=O)C[C@@H]1C[C@H](NC1=O)COC2=CC=C(C=C2)C3=CC=C(C=C3)/C(=N/C(=O)OC)/NSynonyms(20)
lefradafibanumCHEBI:60634DTXSID80164331methyl {(3S,5S)-5-[({4'-[N-(methoxycarbonyl)carbamimidoyl]([1,1'-biphenyl]-4-yl)}oxy)methyl]-2-oxopyrrolidin-3-yl}acetatemethyl ((3S,5S)-5-(((4'-(N-(methoxycarbonyl)carbamimidoyl)((1,1'-biphenyl)-4-yl))oxy)methyl)-2-oxopyrrolidin-3-yl)acetateRefChem:152705DTXCID20868220R4888YXR5149503-79-75-((((4'-(Imino(methoxycarbonyl)amino)methyl)(1,1'-biphenyl)-4-yl)oxy)methyl)-2-oxo-pyrrolidineacetic acid, methyl esterLefradafiban3-pyrrolidineacetic acid, 5-[[[4'-[imino[(methoxycarbonyl) amino]methyl] [1,1'-biphenyl]-4-yl]oxy]methyl]-2-oxo-,methyl ester, (3S-trans)BIBU-104XXBIBU-104methyl 2-[(3S,5S)-5-[[4-[4-[(Z)-N'-methoxycarbonylcarbamimidoyl]phenyl]phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate
Data from PubChem (NCBI)
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