Canosimibe
N-[[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methyl]-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]dodecanediamide
Molecular Identity
Canosimibe
N-[[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methyl]-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]dodecanediamide
PubChem CID: 9875746
2D Structure
Properties
C44H60FN3O10
Molecular Formula
810.00
Molecular Weight
g/mol
809.4263
Exact Mass
Da
3.3
XLogP
Drug-like (Lipinski: < 5)
209
TPSA
May have limited oral absorption
8
H-Bond Donors
11
H-Bond Acceptors
1190
Complexity
SMILES
Canonical SMILES
SMILES: COC1=CC=C(C=C1)C2C(C(=O)N2C3=CC=C(C=C3)CNC(=O)CCCCCCCCCCC(=O)NCC(C(C(C(CO)O)O)O)O)CCC(C4=CC=C(C=C4)F)OIsomeric SMILES
SMILES: COC1=CC=C(C=C1)[C@@H]2[C@H](C(=O)N2C3=CC=C(C=C3)CNC(=O)CCCCCCCCCCC(=O)NC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)CC[C@@H](C4=CC=C(C=C4)F)OSynonyms(20)
CanosimibeCanosimibe [INN]CanosimibaCanosimibum768394-99-6UNII-2GG0K1I5CI2GG0K1I5CIAVE-5530N-(1-deoxy-L-glucitol-1-C-yl)-N'-((4-{(2S,3R))-3-((3S)-3-(4-fluorophenyl)-3-hydroxypropyl)-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl}phenyl)methyl)dodecanediamideN-(1-DEOXY-L-GLUCITOL-1-C-YL)-N'-((4-((2S,3R))-3-((3S)-3-(4-FLUOROPHENYL)-3-HYDROXYPROPYL)-2-(4-METHOXYPHENYL)-4-OXOAZETIDIN-1-YL)PHENYL)METHYL)DODECANEDIAMIDERefChem:123244ave5530N-[[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methyl]-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]dodecanediamideorb1740756CHEMBL6068542
Data from PubChem (NCBI)
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