[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

C54H49FN4O8 — CID 89087025

IUPAC[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
SMILESCC(=O)OCC(O)(COC(C)=O)c1ccc([C@@H]2[C@@H](CC[C@H](OC(C)=O)c3ccc(F)cc3)C(=O)N2c2ccc(-c3ncn(C(c4ccccc4)(c4ccccc4)c4ccccc4)n3)cc2)cc1
InChIInChI=1S/C54H49FN4O8/c1-36(60)65-33-53(64,34-66-37(2)61)42-25-19-40(20-26-42)50-48(31-32-49(67-38(3)62)39-21-27-46(55)28-22-39)52(63)59(50)47-29-23-41(24-30-47)51-56-35-58(57-51)54(43-13-7-4-8-14-43,44-15-9-5-10-16-44)45-17-11-6-12-18-45/h4-30,35,48-50,64H,31-34H2,1-3H3/t48-,49+,50-/m1/s1
InChIKeyQHWOBNVOJSYSDZ-VRTMHULGSA-N
MW901.00 g/mol
LogP9.03
Rot. Bonds17

About [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

[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 (PubChem CID 89087025) has the molecular formula C54H49FN4O8 and a molecular weight of 901.00 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID89087025
Molecular FormulaC54H49FN4O8
Molecular Weight901.00 g/mol
Exact Mass900.35
IUPAC Name[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
SMILESCC(=O)OCC(O)(COC(C)=O)c1ccc([C@@H]2[C@@H](CC[C@H](OC(C)=O)c3ccc(F)cc3)C(=O)N2c2ccc(-c3ncn(C(c4ccccc4)(c4ccccc4)c4ccccc4)n3)cc2)cc1
InChIInChI=1S/C54H49FN4O8/c1-36(60)65-33-53(64,34-66-37(2)61)42-25-19-40(20-26-42)50-48(31-32-49(67-38(3)62)39-21-27-46(55)28-22-39)52(63)59(50)47-29-23-41(24-30-47)51-56-35-58(57-51)54(43-13-7-4-8-14-43,44-15-9-5-10-16-44)45-17-11-6-12-18-45/h4-30,35,48-50,64H,31-34H2,1-3H3/t48-,49+,50-/m1/s1
InChIKeyQHWOBNVOJSYSDZ-VRTMHULGSA-N
XLogP9.03
TPSA150.15 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500901.00
LogP ≤ 59.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

[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
[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)-1-(4-fluorophenyl)-3-[(3R,4S)-1-(4-fluorophenyl)-2-oxo-4-[4-(trifluoromethylsulfonyloxy)phenyl]azetidin-3-yl]propyl] acetate
CID 58895823
[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-(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
[(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
[(1S)-3-[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-(4-iodophenyl)-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propyl] acetate
CID 90993874
[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
(4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-phenylmethoxypropyl]-4-(4-methylphenyl)azetidin-2-one
CID 143047029
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)-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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(=O)OCC(O)(COC(C)=O)c1ccc([C@@H]2[C@@H](CC[C@H](OC(C)=O)c3ccc(F)cc3)C(=O)N2c2ccc(-c3ncn(C(c4ccccc4)(c4ccccc4)c4ccccc4)n3)cc2)cc1.
What is the InChIKey of [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?
The InChIKey is QHWOBNVOJSYSDZ-VRTMHULGSA-N. The full InChI is InChI=1S/C54H49FN4O8/c1-36(60)65-33-53(64,34-66-37(2)61)42-25-19-40(20-26-42)50-48(31-32-49(67-38(3)62)39-21-27-46(55)28-22-39)52(63)59(50)47-29-23-41(24-30-47)51-56-35-58(57-51)54(43-13-7-4-8-14-43,44-15-9-5-10-16-44)45-17-11-6-12-18-45/h4-30,35,48-50,64H,31-34H2,1-3H3/t48-,49+,50-/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 901.00 g/mol, XLogP of 9.03, 17 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 89087025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).