methyl 4-[[2-[6-(4-fluorophenyl)hexylamino]-2-oxo-1-(2-oxoazetidin-1-yl)ethyl]sulfanylmethyl]benzoate

C26H31FN2O4S — CID 54242766

IUPACmethyl 4-[[2-[6-(4-fluorophenyl)hexylamino]-2-oxo-1-(2-oxoazetidin-1-yl)ethyl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSC(C(=O)NCCCCCCc2ccc(F)cc2)N2CCC2=O)cc1
InChIInChI=1S/C26H31FN2O4S/c1-33-26(32)21-11-7-20(8-12-21)18-34-25(29-17-15-23(29)30)24(31)28-16-5-3-2-4-6-19-9-13-22(27)14-10-19/h7-14,25H,2-6,15-18H2,1H3,(H,28,31)
InChIKeyQRDZOXCLCXGPHD-UHFFFAOYSA-N
MW486.61 g/mol
LogP4.32
Rot. Bonds13

About methyl 4-[[2-[6-(4-fluorophenyl)hexylamino]-2-oxo-1-(2-oxoazetidin-1-yl)ethyl]sulfanylmethyl]benzoate

methyl 4-[[2-[6-(4-fluorophenyl)hexylamino]-2-oxo-1-(2-oxoazetidin-1-yl)ethyl]sulfanylmethyl]benzoate (PubChem CID 54242766) has the molecular formula C26H31FN2O4S and a molecular weight of 486.61 g/mol. Its IUPAC name is methyl 4-[[2-[6-(4-fluorophenyl)hexylamino]-2-oxo-1-(2-oxoazetidin-1-yl)ethyl]sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[6-(4-fluorophenyl)hexylamino]-2-oxo-1-(2-oxoazetidin-1-yl)ethyl]sulfanylmethyl]benzoate
PubChem CID54242766
Molecular FormulaC26H31FN2O4S
Molecular Weight486.61 g/mol
Exact Mass486.20
IUPAC Namemethyl 4-[[2-[6-(4-fluorophenyl)hexylamino]-2-oxo-1-(2-oxoazetidin-1-yl)ethyl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSC(C(=O)NCCCCCCc2ccc(F)cc2)N2CCC2=O)cc1
InChIInChI=1S/C26H31FN2O4S/c1-33-26(32)21-11-7-20(8-12-21)18-34-25(29-17-15-23(29)30)24(31)28-16-5-3-2-4-6-19-9-13-22(27)14-10-19/h7-14,25H,2-6,15-18H2,1H3,(H,28,31)
InChIKeyQRDZOXCLCXGPHD-UHFFFAOYSA-N
XLogP4.32
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.61
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[[2-[6-(4-fluorophenyl)hexylamino]-2-oxo-1-(2-oxoazetidin-1-yl)ethyl]sulfanylmethyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[6-(4-fluorophenyl)hexylamino]-2-oxo-1-(2-oxoazetidin-1-yl)ethyl]sulfanylmethyl]benzoate?
The IUPAC name of methyl 4-[[2-[6-(4-fluorophenyl)hexylamino]-2-oxo-1-(2-oxoazetidin-1-yl)ethyl]sulfanylmethyl]benzoate (CID 54242766) is methyl 4-[[2-[6-(4-fluorophenyl)hexylamino]-2-oxo-1-(2-oxoazetidin-1-yl)ethyl]sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 4-[[2-[6-(4-fluorophenyl)hexylamino]-2-oxo-1-(2-oxoazetidin-1-yl)ethyl]sulfanylmethyl]benzoate?
The canonical SMILES for methyl 4-[[2-[6-(4-fluorophenyl)hexylamino]-2-oxo-1-(2-oxoazetidin-1-yl)ethyl]sulfanylmethyl]benzoate is COC(=O)c1ccc(CSC(C(=O)NCCCCCCc2ccc(F)cc2)N2CCC2=O)cc1.
What is the InChIKey of methyl 4-[[2-[6-(4-fluorophenyl)hexylamino]-2-oxo-1-(2-oxoazetidin-1-yl)ethyl]sulfanylmethyl]benzoate?
The InChIKey is QRDZOXCLCXGPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN2O4S/c1-33-26(32)21-11-7-20(8-12-21)18-34-25(29-17-15-23(29)30)24(31)28-16-5-3-2-4-6-19-9-13-22(27)14-10-19/h7-14,25H,2-6,15-18H2,1H3,(H,28,31).
What are the key properties of methyl 4-[[2-[6-(4-fluorophenyl)hexylamino]-2-oxo-1-(2-oxoazetidin-1-yl)ethyl]sulfanylmethyl]benzoate?
methyl 4-[[2-[6-(4-fluorophenyl)hexylamino]-2-oxo-1-(2-oxoazetidin-1-yl)ethyl]sulfanylmethyl]benzoate has a molecular weight of 486.61 g/mol, XLogP of 4.32, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[6-(4-fluorophenyl)hexylamino]-2-oxo-1-(2-oxoazetidin-1-yl)ethyl]sulfanylmethyl]benzoate is sourced from PubChem (CID 54242766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).