methyl (2S,3S,4S,5R,6S)-6-[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-phenylmethoxypropyl]-4-oxoazetidin-2-yl]phenoxy]-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate

C59H55F2NO9 — CID 140514824

IUPACmethyl (2S,3S,4S,5R,6S)-6-[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-phenylmethoxypropyl]-4-oxoazetidin-2-yl]phenoxy]-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](Oc2ccc([C@@H]3[C@@H](CC[C@H](OCc4ccccc4)c4ccc(F)cc4)C(=O)N3c3ccc(F)cc3)cc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C59H55F2NO9/c1-65-58(64)55-53(67-37-41-16-8-3-9-17-41)54(68-38-42-18-10-4-11-19-42)56(69-39-43-20-12-5-13-21-43)59(71-55)70-49-32-24-45(25-33-49)52-50(57(63)62(52)48-30-28-47(61)29-31-48)34-35-51(44-22-26-46(60)27-23-44)66-36-40-14-6-2-7-15-40/h2-33,50-56,59H,34-39H2,1H3/t50-,51+,52-,53+,54+,55+,56-,59-/m1/s1
InChIKeyQLGFSORTSVJNQM-ULCJCYBASA-N
MW960.08 g/mol
LogP11.44
Rot. Bonds21

About methyl (2S,3S,4S,5R,6S)-6-[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-phenylmethoxypropyl]-4-oxoazetidin-2-yl]phenoxy]-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate

methyl (2S,3S,4S,5R,6S)-6-[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-phenylmethoxypropyl]-4-oxoazetidin-2-yl]phenoxy]-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate (PubChem CID 140514824) has the molecular formula C59H55F2NO9 and a molecular weight of 960.08 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6S)-6-[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-phenylmethoxypropyl]-4-oxoazetidin-2-yl]phenoxy]-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R,6S)-6-[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-phenylmethoxypropyl]-4-oxoazetidin-2-yl]phenoxy]-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate
PubChem CID140514824
Molecular FormulaC59H55F2NO9
Molecular Weight960.08 g/mol
Exact Mass959.38
IUPAC Namemethyl (2S,3S,4S,5R,6S)-6-[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-phenylmethoxypropyl]-4-oxoazetidin-2-yl]phenoxy]-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](Oc2ccc([C@@H]3[C@@H](CC[C@H](OCc4ccccc4)c4ccc(F)cc4)C(=O)N3c3ccc(F)cc3)cc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C59H55F2NO9/c1-65-58(64)55-53(67-37-41-16-8-3-9-17-41)54(68-38-42-18-10-4-11-19-42)56(69-39-43-20-12-5-13-21-43)59(71-55)70-49-32-24-45(25-33-49)52-50(57(63)62(52)48-30-28-47(61)29-31-48)34-35-51(44-22-26-46(60)27-23-44)66-36-40-14-6-2-7-15-40/h2-33,50-56,59H,34-39H2,1H3/t50-,51+,52-,53+,54+,55+,56-,59-/m1/s1
InChIKeyQLGFSORTSVJNQM-ULCJCYBASA-N
XLogP11.44
TPSA101.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500960.08
LogP ≤ 511.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl (2S,3S,4S,5R,6S)-6-[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-phenylmethoxypropyl]-4-oxoazetidin-2-yl]phenoxy]-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate with MolForge

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Related Compounds

(4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-phenylmethoxypropyl]-4-(4-methylphenyl)azetidin-2-one
CID 143047029
(4R)-6-[4-[3-[3-[(5R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 143511829
(2S,3S,4S,5R,6S)-6-[4-[(2S,3R)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)butyl]-4-oxoazetidin-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 59141820
(3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)butyl]-4-(4-phenylmethoxyphenyl)azetidin-2-one
CID 70916088
1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-phenylmethoxyphenyl)azetidin-2-one
CID 58827441
1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[4-[3-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]phenyl]phenyl]azetidin-2-one
CID 87701667
(3R,4S)-4-[4-[(2S,3R,4S,5S,6S)-6-acetyl-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]azetidin-2-one
CID 130290451
methyl 3-[1-(4-fluorophenyl)-2-oxo-4-[4-[[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]phenyl]azetidin-3-yl]propanoate
CID 23572770
benzyl N-[[4-[(3R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methyl]carbamate
CID 71160622
(3R,4S)-1-(4-fluorophenyl)-3-[3-hydroxy-3-(4-methylphenyl)propyl]-4-(4-phenylmethoxyphenyl)azetidin-2-one
CID 122227822
methyl (2R,3S,5R)-2,3,4-triacetyloxy-5-[(1S)-3-[(2S,3R)-2-[4-[4-[[(2R,4S,5R)-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-5-[(2S,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methylsulfonyl]phenyl]phenyl]-1-(4-fluorophenyl)-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propoxy]cyclohexane-1-carboxylate
CID 89208689
[(1S)-1-(4-fluorophenyl)-3-[(2S,3R)-2-[4-[2-[(2R,3S,5R,6S)-1-hydroxy-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]ethynyl]phenyl]-4-oxo-1-[4-(trifluoromethylsulfonyloxy)phenyl]azetidin-3-yl]propyl] acetate
CID 59238488

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R,6S)-6-[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-phenylmethoxypropyl]-4-oxoazetidin-2-yl]phenoxy]-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5R,6S)-6-[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-phenylmethoxypropyl]-4-oxoazetidin-2-yl]phenoxy]-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate (CID 140514824) is methyl (2S,3S,4S,5R,6S)-6-[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-phenylmethoxypropyl]-4-oxoazetidin-2-yl]phenoxy]-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5R,6S)-6-[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-phenylmethoxypropyl]-4-oxoazetidin-2-yl]phenoxy]-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5R,6S)-6-[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-phenylmethoxypropyl]-4-oxoazetidin-2-yl]phenoxy]-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate is COC(=O)[C@H]1O[C@@H](Oc2ccc([C@@H]3[C@@H](CC[C@H](OCc4ccccc4)c4ccc(F)cc4)C(=O)N3c3ccc(F)cc3)cc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of methyl (2S,3S,4S,5R,6S)-6-[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-phenylmethoxypropyl]-4-oxoazetidin-2-yl]phenoxy]-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate?
The InChIKey is QLGFSORTSVJNQM-ULCJCYBASA-N. The full InChI is InChI=1S/C59H55F2NO9/c1-65-58(64)55-53(67-37-41-16-8-3-9-17-41)54(68-38-42-18-10-4-11-19-42)56(69-39-43-20-12-5-13-21-43)59(71-55)70-49-32-24-45(25-33-49)52-50(57(63)62(52)48-30-28-47(61)29-31-48)34-35-51(44-22-26-46(60)27-23-44)66-36-40-14-6-2-7-15-40/h2-33,50-56,59H,34-39H2,1H3/t50-,51+,52-,53+,54+,55+,56-,59-/m1/s1.
What are the key properties of methyl (2S,3S,4S,5R,6S)-6-[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-phenylmethoxypropyl]-4-oxoazetidin-2-yl]phenoxy]-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate?
methyl (2S,3S,4S,5R,6S)-6-[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-phenylmethoxypropyl]-4-oxoazetidin-2-yl]phenoxy]-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate has a molecular weight of 960.08 g/mol, XLogP of 11.44, 21 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S,5R,6S)-6-[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-phenylmethoxypropyl]-4-oxoazetidin-2-yl]phenoxy]-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate is sourced from PubChem (CID 140514824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).