[(E)-4-[4-[(2S)-3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-4-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidin-2-yl]phenyl]-2-(acetyloxymethyl)-2-hydroxybut-3-enyl] acetate

C41H47BFNO10 — CID 143668949

IUPAC[(E)-4-[4-[(2S)-3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-4-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidin-2-yl]phenyl]-2-(acetyloxymethyl)-2-hydroxybut-3-enyl] acetate
SMILESCC(=O)OCC(O)(/C=C/c1ccc([C@@H]2C(CC[C@H](OC(C)=O)c3ccc(F)cc3)C(=O)N2c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cc1)COC(C)=O
InChIInChI=1S/C41H47BFNO10/c1-26(45)50-24-41(49,25-51-27(2)46)23-22-29-8-10-31(11-9-29)37-35(20-21-36(52-28(3)47)30-12-16-33(43)17-13-30)38(48)44(37)34-18-14-32(15-19-34)42-53-39(4,5)40(6,7)54-42/h8-19,22-23,35-37,49H,20-21,24-25H2,1-7H3/b23-22+/t35?,36-,37+/m0/s1
InChIKeyPWZPFFABKGMSEO-CRMUSKGZSA-N
MW743.63 g/mol
LogP5.78
Rot. Bonds14

About [(E)-4-[4-[(2S)-3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-4-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidin-2-yl]phenyl]-2-(acetyloxymethyl)-2-hydroxybut-3-enyl] acetate

[(E)-4-[4-[(2S)-3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-4-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidin-2-yl]phenyl]-2-(acetyloxymethyl)-2-hydroxybut-3-enyl] acetate (PubChem CID 143668949) has the molecular formula C41H47BFNO10 and a molecular weight of 743.63 g/mol. Its IUPAC name is [(E)-4-[4-[(2S)-3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-4-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidin-2-yl]phenyl]-2-(acetyloxymethyl)-2-hydroxybut-3-enyl] acetate.

Molecular Properties

Compound Name[(E)-4-[4-[(2S)-3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-4-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidin-2-yl]phenyl]-2-(acetyloxymethyl)-2-hydroxybut-3-enyl] acetate
PubChem CID143668949
Molecular FormulaC41H47BFNO10
Molecular Weight743.63 g/mol
Exact Mass743.33
IUPAC Name[(E)-4-[4-[(2S)-3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-4-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidin-2-yl]phenyl]-2-(acetyloxymethyl)-2-hydroxybut-3-enyl] acetate
SMILESCC(=O)OCC(O)(/C=C/c1ccc([C@@H]2C(CC[C@H](OC(C)=O)c3ccc(F)cc3)C(=O)N2c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cc1)COC(C)=O
InChIInChI=1S/C41H47BFNO10/c1-26(45)50-24-41(49,25-51-27(2)46)23-22-29-8-10-31(11-9-29)37-35(20-21-36(52-28(3)47)30-12-16-33(43)17-13-30)38(48)44(37)34-18-14-32(15-19-34)42-53-39(4,5)40(6,7)54-42/h8-19,22-23,35-37,49H,20-21,24-25H2,1-7H3/b23-22+/t35?,36-,37+/m0/s1
InChIKeyPWZPFFABKGMSEO-CRMUSKGZSA-N
XLogP5.78
TPSA137.90 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.63
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [(E)-4-[4-[(2S)-3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-4-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidin-2-yl]phenyl]-2-(acetyloxymethyl)-2-hydroxybut-3-enyl] acetate with MolForge

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Related Compounds

[4-[4-[3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-4-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidin-2-yl]phenyl]-2-(acetyloxymethyl)-2-hydroxybut-3-ynyl] acetate
CID 90787934
[1-(4-fluorophenyl)-3-[1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-oxoazetidin-3-yl]propyl] acetate
CID 22252070
[(1S)-1-(4-fluorophenyl)-3-[(2S,3R)-1-(4-fluorophenyl)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-4-oxoazetidin-3-yl]propyl] acetate
CID 11526292
[(1S)-1-(4-fluorophenyl)-3-[(3R,4S)-1-(4-fluorophenyl)-2-oxo-4-[4-(trifluoromethylsulfonyloxy)phenyl]azetidin-3-yl]propyl] acetate
CID 58895823
4-[(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-oxo-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidin-1-yl]benzonitrile
CID 59643943
[4-[4-[(2S,3R)-3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-1-[4-(6-methylsulfonylhex-1-ynyl)phenyl]-4-oxoazetidin-2-yl]phenyl]-2-(acetyloxymethyl)-2-hydroxybut-3-ynyl] acetate
CID 59185590
[4-[4-[3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-4-oxo-1-[4-[2-(1H-1,2,4-triazol-5-yl)ethyl]phenyl]azetidin-2-yl]phenyl]-2-(acetyloxymethyl)-2-hydroxybutyl] acetate
CID 90771418
[(1S)-3-[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-(4-iodophenyl)-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propyl] acetate
CID 90993874
[3-acetyloxy-2-[4-[(2S,3R)-3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-4-oxo-1-[4-(1-trityl-1,2,4-triazol-3-yl)phenyl]azetidin-2-yl]phenyl]-2-hydroxypropyl] acetate
CID 89087025
[5-[4-[(2S)-3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-4-oxo-1-[4-[2-(1H-1,2,4-triazol-5-yl)ethynyl]phenyl]azetidin-2-yl]phenyl]-2-(acetyloxymethyl)-2,3,4-trihydroxypentyl] acetate
CID 59238490
[(1S)-3-[(2S)-2-[4-[2-(5-acetyloxy-2,2-dimethyl-1,3-dioxan-5-yl)ethyl]phenyl]-1-[4-(4-methylsulfonylbutyl)phenyl]-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propyl] acetate
CID 59185574
[(1S)-3-[(2S)-2-[4-[4-(5-acetyloxy-2,2-dimethyl-1,3-dioxan-5-yl)-1,2-dihydroxybutyl]phenyl]-1-[4-[3-(methanesulfonamido)propyl]phenyl]-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propyl] acetate
CID 71084828

Frequently Asked Questions

What is the IUPAC name of [(E)-4-[4-[(2S)-3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-4-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidin-2-yl]phenyl]-2-(acetyloxymethyl)-2-hydroxybut-3-enyl] acetate?
The IUPAC name of [(E)-4-[4-[(2S)-3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-4-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidin-2-yl]phenyl]-2-(acetyloxymethyl)-2-hydroxybut-3-enyl] acetate (CID 143668949) is [(E)-4-[4-[(2S)-3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-4-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidin-2-yl]phenyl]-2-(acetyloxymethyl)-2-hydroxybut-3-enyl] acetate.
What is the SMILES notation for [(E)-4-[4-[(2S)-3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-4-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidin-2-yl]phenyl]-2-(acetyloxymethyl)-2-hydroxybut-3-enyl] acetate?
The canonical SMILES for [(E)-4-[4-[(2S)-3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-4-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidin-2-yl]phenyl]-2-(acetyloxymethyl)-2-hydroxybut-3-enyl] acetate is CC(=O)OCC(O)(/C=C/c1ccc([C@@H]2C(CC[C@H](OC(C)=O)c3ccc(F)cc3)C(=O)N2c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cc1)COC(C)=O.
What is the InChIKey of [(E)-4-[4-[(2S)-3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-4-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidin-2-yl]phenyl]-2-(acetyloxymethyl)-2-hydroxybut-3-enyl] acetate?
The InChIKey is PWZPFFABKGMSEO-CRMUSKGZSA-N. The full InChI is InChI=1S/C41H47BFNO10/c1-26(45)50-24-41(49,25-51-27(2)46)23-22-29-8-10-31(11-9-29)37-35(20-21-36(52-28(3)47)30-12-16-33(43)17-13-30)38(48)44(37)34-18-14-32(15-19-34)42-53-39(4,5)40(6,7)54-42/h8-19,22-23,35-37,49H,20-21,24-25H2,1-7H3/b23-22+/t35?,36-,37+/m0/s1.
What are the key properties of [(E)-4-[4-[(2S)-3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-4-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidin-2-yl]phenyl]-2-(acetyloxymethyl)-2-hydroxybut-3-enyl] acetate?
[(E)-4-[4-[(2S)-3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-4-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidin-2-yl]phenyl]-2-(acetyloxymethyl)-2-hydroxybut-3-enyl] acetate has a molecular weight of 743.63 g/mol, XLogP of 5.78, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-[4-[(2S)-3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-4-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidin-2-yl]phenyl]-2-(acetyloxymethyl)-2-hydroxybut-3-enyl] acetate is sourced from PubChem (CID 143668949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).