prop-2-enyl 4-[[1-[1-[6-(4-fluorophenyl)hexylamino]-1-oxopropan-2-yl]-2-oxoazetidin-3-yl]sulfinylmethyl]benzoate

C29H35FN2O5S — CID 139835318

IUPACprop-2-enyl 4-[[1-[1-[6-(4-fluorophenyl)hexylamino]-1-oxopropan-2-yl]-2-oxoazetidin-3-yl]sulfinylmethyl]benzoate
SMILESC=CCOC(=O)c1ccc(CS(=O)C2CN(C(C)C(=O)NCCCCCCc3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C29H35FN2O5S/c1-3-18-37-29(35)24-13-9-23(10-14-24)20-38(36)26-19-32(28(26)34)21(2)27(33)31-17-7-5-4-6-8-22-11-15-25(30)16-12-22/h3,9-16,21,26H,1,4-8,17-20H2,2H3,(H,31,33)
InChIKeyRDJOARLIADNPEX-UHFFFAOYSA-N
MW542.67 g/mol
LogP3.94
Rot. Bonds15

About prop-2-enyl 4-[[1-[1-[6-(4-fluorophenyl)hexylamino]-1-oxopropan-2-yl]-2-oxoazetidin-3-yl]sulfinylmethyl]benzoate

prop-2-enyl 4-[[1-[1-[6-(4-fluorophenyl)hexylamino]-1-oxopropan-2-yl]-2-oxoazetidin-3-yl]sulfinylmethyl]benzoate (PubChem CID 139835318) has the molecular formula C29H35FN2O5S and a molecular weight of 542.67 g/mol. Its IUPAC name is prop-2-enyl 4-[[1-[1-[6-(4-fluorophenyl)hexylamino]-1-oxopropan-2-yl]-2-oxoazetidin-3-yl]sulfinylmethyl]benzoate.

Molecular Properties

Compound Nameprop-2-enyl 4-[[1-[1-[6-(4-fluorophenyl)hexylamino]-1-oxopropan-2-yl]-2-oxoazetidin-3-yl]sulfinylmethyl]benzoate
PubChem CID139835318
Molecular FormulaC29H35FN2O5S
Molecular Weight542.67 g/mol
Exact Mass542.23
IUPAC Nameprop-2-enyl 4-[[1-[1-[6-(4-fluorophenyl)hexylamino]-1-oxopropan-2-yl]-2-oxoazetidin-3-yl]sulfinylmethyl]benzoate
SMILESC=CCOC(=O)c1ccc(CS(=O)C2CN(C(C)C(=O)NCCCCCCc3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C29H35FN2O5S/c1-3-18-37-29(35)24-13-9-23(10-14-24)20-38(36)26-19-32(28(26)34)21(2)27(33)31-17-7-5-4-6-8-22-11-15-25(30)16-12-22/h3,9-16,21,26H,1,4-8,17-20H2,2H3,(H,31,33)
InChIKeyRDJOARLIADNPEX-UHFFFAOYSA-N
XLogP3.94
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.67
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl (E,4S)-4-[[(2S)-2-[[(2S)-2-(benzyloxycarbonylamino)-4-methyl-pentanoyl]amino]-3-phenyl-propanoyl]amino]-6-methylsulfinyl-hex-2-enoate
CID 6478237
Prop-2-enyl 2-[4-[[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfinylmethyl]phenyl]acetate
CID 19605224
Ethyl 4-[[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfinylmethyl]benzoate
CID 19605273
Prop-2-enyl 2-[4-[[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfanylmethyl]phenyl]acetate
CID 19605282
Methyl 4-[[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfinylmethyl]benzoate
CID 19605358
Methyl 4-[[1-[6-(4-fluorophenyl)hexyl]-2-oxoazetidin-3-yl]sulfanylmethyl]benzoate
CID 19605372
Methyl 4-[[1-acetamido-1-[6-(4-fluorophenyl)hexyl]-2-oxoazetidin-1-ium-3-yl]sulfanylmethyl]benzoate
CID 53732062
Ethyl 4-[[1-[2-[6-(4-fluorophenyl)-6-oxohexyl]peroxyethyl]-4-oxoazetidin-2-yl]sulfinylmethyl]benzoate
CID 53776687
Ethyl 4-[[1-[2-[6-(4-fluorophenyl)hexoxy]ethyl]-4-oxoazetidin-2-yl]sulfinylmethyl]benzoate
CID 53810252
Prop-2-enyl 4-[[1-[1-[6-(4-fluorophenyl)-6-oxohexoxy]propan-2-yl]-4-oxoazetidin-2-yl]sulfinylmethyl]benzoate
CID 53819470
Prop-2-enyl 4-[[1-[2-[2-(2-fluorophenyl)hexoxy]ethyl]-4-oxoazetidin-2-yl]sulfanylmethyl]benzoate
CID 54061278
Methyl 4-[[2-[6-(4-fluorophenyl)hexylamino]-2-oxo-1-(2-oxoazetidin-1-yl)ethyl]sulfanylmethyl]benzoate
CID 54242766

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 4-[[1-[1-[6-(4-fluorophenyl)hexylamino]-1-oxopropan-2-yl]-2-oxoazetidin-3-yl]sulfinylmethyl]benzoate?
The IUPAC name of prop-2-enyl 4-[[1-[1-[6-(4-fluorophenyl)hexylamino]-1-oxopropan-2-yl]-2-oxoazetidin-3-yl]sulfinylmethyl]benzoate (CID 139835318) is prop-2-enyl 4-[[1-[1-[6-(4-fluorophenyl)hexylamino]-1-oxopropan-2-yl]-2-oxoazetidin-3-yl]sulfinylmethyl]benzoate.
What is the SMILES notation for prop-2-enyl 4-[[1-[1-[6-(4-fluorophenyl)hexylamino]-1-oxopropan-2-yl]-2-oxoazetidin-3-yl]sulfinylmethyl]benzoate?
The canonical SMILES for prop-2-enyl 4-[[1-[1-[6-(4-fluorophenyl)hexylamino]-1-oxopropan-2-yl]-2-oxoazetidin-3-yl]sulfinylmethyl]benzoate is C=CCOC(=O)c1ccc(CS(=O)C2CN(C(C)C(=O)NCCCCCCc3ccc(F)cc3)C2=O)cc1.
What is the InChIKey of prop-2-enyl 4-[[1-[1-[6-(4-fluorophenyl)hexylamino]-1-oxopropan-2-yl]-2-oxoazetidin-3-yl]sulfinylmethyl]benzoate?
The InChIKey is RDJOARLIADNPEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN2O5S/c1-3-18-37-29(35)24-13-9-23(10-14-24)20-38(36)26-19-32(28(26)34)21(2)27(33)31-17-7-5-4-6-8-22-11-15-25(30)16-12-22/h3,9-16,21,26H,1,4-8,17-20H2,2H3,(H,31,33).
What are the key properties of prop-2-enyl 4-[[1-[1-[6-(4-fluorophenyl)hexylamino]-1-oxopropan-2-yl]-2-oxoazetidin-3-yl]sulfinylmethyl]benzoate?
prop-2-enyl 4-[[1-[1-[6-(4-fluorophenyl)hexylamino]-1-oxopropan-2-yl]-2-oxoazetidin-3-yl]sulfinylmethyl]benzoate has a molecular weight of 542.67 g/mol, XLogP of 3.94, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 4-[[1-[1-[6-(4-fluorophenyl)hexylamino]-1-oxopropan-2-yl]-2-oxoazetidin-3-yl]sulfinylmethyl]benzoate is sourced from PubChem (CID 139835318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).