[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

C33H33FN2O7S — CID 89075969

IUPAC[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
SMILESCC(=O)Oc1ccc([C@@H]2C(CC[C@H](OC(C)=O)c3ccc(F)cc3)C(=O)N2c2ccc(C#CCN(C)S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C33H33FN2O7S/c1-22(37)42-29-17-11-26(12-18-29)32-30(19-20-31(43-23(2)38)25-9-13-27(34)14-10-25)33(39)36(32)28-15-7-24(8-16-28)6-5-21-35(3)44(4,40)41/h7-18,30-32H,19-21H2,1-4H3/t30?,31-,32+/m0/s1
InChIKeyYKXOBOKCOFVCMZ-XXWVNBFBSA-N
MW620.70 g/mol
LogP4.78
Rot. Bonds10

About [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

[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 (PubChem CID 89075969) has the molecular formula C33H33FN2O7S and a molecular weight of 620.70 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID89075969
Molecular FormulaC33H33FN2O7S
Molecular Weight620.70 g/mol
Exact Mass620.20
IUPAC Name[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
SMILESCC(=O)Oc1ccc([C@@H]2C(CC[C@H](OC(C)=O)c3ccc(F)cc3)C(=O)N2c2ccc(C#CCN(C)S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C33H33FN2O7S/c1-22(37)42-29-17-11-26(12-18-29)32-30(19-20-31(43-23(2)38)25-9-13-27(34)14-10-25)33(39)36(32)28-15-7-24(8-16-28)6-5-21-35(3)44(4,40)41/h7-18,30-32H,19-21H2,1-4H3/t30?,31-,32+/m0/s1
InChIKeyYKXOBOKCOFVCMZ-XXWVNBFBSA-N
XLogP4.78
TPSA110.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.70
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[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
[4-[(2S)-3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-1-[4-(4-methylsulfonylbutyl)phenyl]-4-oxoazetidin-2-yl]phenyl] acetate
CID 59185606
[4-[(2S,3R)-3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-1-[4-[3-(methanesulfonamido)propyl]phenyl]-4-oxoazetidin-2-yl]phenyl] acetate
CID 68657061
[(1S)-1-(4-fluorophenyl)-3-[(3R,4S)-1-(4-fluorophenyl)-2-oxo-4-[4-(trifluoromethylsulfonyloxy)phenyl]azetidin-3-yl]propyl] acetate
CID 58895823
[1-(4-fluorophenyl)-3-[1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-oxoazetidin-3-yl]propyl] acetate
CID 22252070
methyl (2S,3S,4S,5R,6S)-6-[4-[(3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-[3-[methyl(methylsulfonyl)amino]prop-1-ynyl]phenyl]-4-oxoazetidin-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate
CID 11422723
[(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
[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
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
(3R)-1-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)azetidin-2-one
CID 11248453
[(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 [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(=O)Oc1ccc([C@@H]2C(CC[C@H](OC(C)=O)c3ccc(F)cc3)C(=O)N2c2ccc(C#CCN(C)S(C)(=O)=O)cc2)cc1.
What is the InChIKey of [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?
The InChIKey is YKXOBOKCOFVCMZ-XXWVNBFBSA-N. The full InChI is InChI=1S/C33H33FN2O7S/c1-22(37)42-29-17-11-26(12-18-29)32-30(19-20-31(43-23(2)38)25-9-13-27(34)14-10-25)33(39)36(32)28-15-7-24(8-16-28)6-5-21-35(3)44(4,40)41/h7-18,30-32H,19-21H2,1-4H3/t30?,31-,32+/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 620.70 g/mol, XLogP of 4.78, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 89075969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).