ethyl (E)-3-[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[4-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoate

C53H66F4N4O17S2 — CID 87409044

IUPACethyl (E)-3-[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[4-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoate
SMILESCCOC(=O)/C(C)=C/c1cc(F)c(Oc2ccc(S(=O)(=O)NCCOCCOCCOCCNC(=O)NCCOCCOCCOCCNS(=O)(=O)c3ccc(Oc4c(F)cc(/C=C(\C)C(=O)OCC)cc4F)cc3)cc2)c(F)c1
InChIInChI=1S/C53H66F4N4O17S2/c1-5-75-51(62)37(3)31-39-33-45(54)49(46(55)34-39)77-41-7-11-43(12-8-41)79(65,66)60-17-21-71-25-29-73-27-23-69-19-15-58-53(64)59-16-20-70-24-28-74-30-26-72-22-18-61-80(67,68)44-13-9-42(10-14-44)78-50-47(56)35-40(36-48(50)57)32-38(4)52(63)76-6-2/h7-14,31-36,60-61H,5-6,15-30H2,1-4H3,(H2,58,59,64)/b37-31+,38-32+
InChIKeyQOGPWCOLNPEBJO-CBSZVXRSSA-N
MW1171.25 g/mol
LogP6.42
Rot. Bonds38

About ethyl (E)-3-[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[4-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoate

ethyl (E)-3-[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[4-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoate (PubChem CID 87409044) has the molecular formula C53H66F4N4O17S2 and a molecular weight of 1171.25 g/mol. Its IUPAC name is ethyl (E)-3-[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[4-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[4-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoate
PubChem CID87409044
Molecular FormulaC53H66F4N4O17S2
Molecular Weight1171.25 g/mol
Exact Mass1170.38
IUPAC Nameethyl (E)-3-[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[4-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoate
SMILESCCOC(=O)/C(C)=C/c1cc(F)c(Oc2ccc(S(=O)(=O)NCCOCCOCCOCCNC(=O)NCCOCCOCCOCCNS(=O)(=O)c3ccc(Oc4c(F)cc(/C=C(\C)C(=O)OCC)cc4F)cc3)cc2)c(F)c1
InChIInChI=1S/C53H66F4N4O17S2/c1-5-75-51(62)37(3)31-39-33-45(54)49(46(55)34-39)77-41-7-11-43(12-8-41)79(65,66)60-17-21-71-25-29-73-27-23-69-19-15-58-53(64)59-16-20-70-24-28-74-30-26-72-22-18-61-80(67,68)44-13-9-42(10-14-44)78-50-47(56)35-40(36-48(50)57)32-38(4)52(63)76-6-2/h7-14,31-36,60-61H,5-6,15-30H2,1-4H3,(H2,58,59,64)/b37-31+,38-32+
InChIKeyQOGPWCOLNPEBJO-CBSZVXRSSA-N
XLogP6.42
TPSA259.91 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds38
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001171.25
LogP ≤ 56.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (E)-3-[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[4-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[4-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[4-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoate (CID 87409044) is ethyl (E)-3-[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[4-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[4-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[4-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoate is CCOC(=O)/C(C)=C/c1cc(F)c(Oc2ccc(S(=O)(=O)NCCOCCOCCOCCNC(=O)NCCOCCOCCOCCNS(=O)(=O)c3ccc(Oc4c(F)cc(/C=C(\C)C(=O)OCC)cc4F)cc3)cc2)c(F)c1.
What is the InChIKey of ethyl (E)-3-[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[4-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoate?
The InChIKey is QOGPWCOLNPEBJO-CBSZVXRSSA-N. The full InChI is InChI=1S/C53H66F4N4O17S2/c1-5-75-51(62)37(3)31-39-33-45(54)49(46(55)34-39)77-41-7-11-43(12-8-41)79(65,66)60-17-21-71-25-29-73-27-23-69-19-15-58-53(64)59-16-20-70-24-28-74-30-26-72-22-18-61-80(67,68)44-13-9-42(10-14-44)78-50-47(56)35-40(36-48(50)57)32-38(4)52(63)76-6-2/h7-14,31-36,60-61H,5-6,15-30H2,1-4H3,(H2,58,59,64)/b37-31+,38-32+.
What are the key properties of ethyl (E)-3-[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[4-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoate?
ethyl (E)-3-[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[4-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoate has a molecular weight of 1171.25 g/mol, XLogP of 6.42, 38 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[4-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoate is sourced from PubChem (CID 87409044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).