[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

C40H41FN4O10 — CID 59238490

IUPAC[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
SMILESCC(=O)OCC(O)(COC(C)=O)C(O)C(O)Cc1ccc([C@@H]2C(CC[C@H](OC(C)=O)c3ccc(F)cc3)C(=O)N2c2ccc(C#Cc3ncn[nH]3)cc2)cc1
InChIInChI=1S/C40H41FN4O10/c1-24(46)53-21-40(52,22-54-25(2)47)38(50)34(49)20-28-4-9-30(10-5-28)37-33(17-18-35(55-26(3)48)29-11-13-31(41)14-12-29)39(51)45(37)32-15-6-27(7-16-32)8-19-36-42-23-43-44-36/h4-7,9-16,23,33-35,37-38,49-50,52H,17-18,20-22H2,1-3H3,(H,42,43,44)/t33?,34?,35-,37+,38?/m0/s1
InChIKeyKAIMBKABXYPPJX-BQXPICCGSA-N
MW756.78 g/mol
LogP3.25
Rot. Bonds15

About [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

[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 (PubChem CID 59238490) has the molecular formula C40H41FN4O10 and a molecular weight of 756.78 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID59238490
Molecular FormulaC40H41FN4O10
Molecular Weight756.78 g/mol
Exact Mass756.28
IUPAC Name[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
SMILESCC(=O)OCC(O)(COC(C)=O)C(O)C(O)Cc1ccc([C@@H]2C(CC[C@H](OC(C)=O)c3ccc(F)cc3)C(=O)N2c2ccc(C#Cc3ncn[nH]3)cc2)cc1
InChIInChI=1S/C40H41FN4O10/c1-24(46)53-21-40(52,22-54-25(2)47)38(50)34(49)20-28-4-9-30(10-5-28)37-33(17-18-35(55-26(3)48)29-11-13-31(41)14-12-29)39(51)45(37)32-15-6-27(7-16-32)8-19-36-42-23-43-44-36/h4-7,9-16,23,33-35,37-38,49-50,52H,17-18,20-22H2,1-3H3,(H,42,43,44)/t33?,34?,35-,37+,38?/m0/s1
InChIKeyKAIMBKABXYPPJX-BQXPICCGSA-N
XLogP3.25
TPSA201.47 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.78
LogP ≤ 53.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

[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
[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
[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
[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)-3-[(3R,4S)-1-[4-(3-ethoxy-3-hydroxyprop-1-ynyl)phenyl]-2-oxo-4-[4-(trifluoromethylsulfonyloxy)phenyl]azetidin-3-yl]-1-(4-fluorophenyl)propyl] acetate
CID 89260472
dibenzyl 2-[3-[4-[(2S,3R)-3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-1-(4-hydroxyphenyl)-4-oxoazetidin-2-yl]phenyl]prop-2-ynyl]propanedioate
CID 143996783
[(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)-3-[3-acetyloxy-3-(4-fluorophenyl)propyl]-1-[4-[3-(methanesulfonamido)prop-1-ynyl]phenyl]-4-oxoazetidin-2-yl]phenyl] acetate
CID 145489902
[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
[4-[(2S)-3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-1-[4-[3-[methyl(methylsulfonyl)amino]prop-1-ynyl]phenyl]-4-oxoazetidin-2-yl]phenyl] acetate
CID 89075969
[4-[(2S)-3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-1-[4-(4-methylsulfonylbutyl)phenyl]-4-oxoazetidin-2-yl]phenyl] acetate
CID 59185606

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(=O)OCC(O)(COC(C)=O)C(O)C(O)Cc1ccc([C@@H]2C(CC[C@H](OC(C)=O)c3ccc(F)cc3)C(=O)N2c2ccc(C#Cc3ncn[nH]3)cc2)cc1.
What is the InChIKey of [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?
The InChIKey is KAIMBKABXYPPJX-BQXPICCGSA-N. The full InChI is InChI=1S/C40H41FN4O10/c1-24(46)53-21-40(52,22-54-25(2)47)38(50)34(49)20-28-4-9-30(10-5-28)37-33(17-18-35(55-26(3)48)29-11-13-31(41)14-12-29)39(51)45(37)32-15-6-27(7-16-32)8-19-36-42-23-43-44-36/h4-7,9-16,23,33-35,37-38,49-50,52H,17-18,20-22H2,1-3H3,(H,42,43,44)/t33?,34?,35-,37+,38?/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 756.78 g/mol, XLogP of 3.25, 15 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 59238490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).