(E)-3-[4-[4-[2-[2-[2-[[4-[4-[(E)-2-carboxyprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoic acid;(E)-N-(diaminomethylidene)-3-[4-[4-[2-[2-[2-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enamide;methane

C79H82F8N10O22S4 — CID 161265668

About (E)-3-[4-[4-[2-[2-[2-[[4-[4-[(E)-2-carboxyprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoic acid;(E)-N-(diaminomethylidene)-3-[4-[4-[2-[2-[2-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enamide;methane

(E)-3-[4-[4-[2-[2-[2-[[4-[4-[(E)-2-carboxyprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoic acid;(E)-N-(diaminomethylidene)-3-[4-[4-[2-[2-[2-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enamide;methane (PubChem CID 161265668) has the molecular formula C79H82F8N10O22S4 and a molecular weight of 1803.82 g/mol. Its IUPAC name is (E)-3-[4-[4-[2-[2-[2-[[4-[4-[(E)-2-carboxyprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoic acid;(E)-N-(diaminomethylidene)-3-[4-[4-[2-[2-[2-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enamide;methane.

Molecular Properties

• Compound Name: (E)-3-[4-[4-[2-[2-[2-[[4-[4-[(E)-2-carboxyprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoic acid;(E)-N-(diaminomethylidene)-3-[4-[4-[2-[2-[2-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enamide;methane
• PubChem CID: 161265668
• Molecular Formula: C79H82F8N10O22S4
• Molecular Weight: 1803.82 g/mol
• Exact Mass: 1802.44
• IUPAC Name: (E)-3-[4-[4-[2-[2-[2-[[4-[4-[(E)-2-carboxyprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoic acid;(E)-N-(diaminomethylidene)-3-[4-[4-[2-[2-[2-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enamide;methane
• SMILES: C.C/C(=C\c1cc(F)c(Oc2ccc(S(=O)(=O)NCCOCCOCCNS(=O)(=O)c3ccc(Oc4c(F)cc(/C=C(\C)C(=O)N=C(N)N)cc4F)cc3)cc2)c(F)c1)C(=O)N=C(N)N.C/C(=C\c1cc(F)c(Oc2ccc(S(=O)(=O)NCCOCCOCCNS(=O)(=O)c3ccc(Oc4c(F)cc(/C=C(\C)C(=O)O)cc4F)cc3)cc2)c(F)c1)C(=O)O
• InChI: InChI=1S/C40H42F4N8O10S2.C38H36F4N2O12S2.CH4/c1-23(37(53)51-39(45)46)17-25-19-31(41)35(32(42)20-25)61-27-3-7-29(8-4-27)63(55,56)49-11-13-59-15-16-60-14-12-50-64(57,58)30-9-5-28(6-10-30)62-36-33(43)21-26(22-34(36)44)18-24(2)38(54)52-40(47)48;1-23(37(45)46)17-25-19-31(39)35(32(40)20-25)55-27-3-7-29(8-4-27)57(49,50)43-11-13-53-15-16-54-14-12-44-58(51,52)30-9-5-28(6-10-30)56-36-33(41)21-26(22-34(36)42)18-24(2)38(47)48;/h3-10,17-22,49-50H,11-16H2,1-2H3,(H4,45,46,51,53)(H4,47,48,52,54);3-10,17-22,43-44H,11-16H2,1-2H3,(H,45,46)(H,47,48);1H4/b2*23-17+,24-18+
• InChIKey: VDDMBPUDXAJMCK-SUEKLIQPSA-N
• XLogP: 10.25
• TPSA: 496.06 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 20
• Rotatable Bonds: 42
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1803.82
LogP ≤ 5	10.25
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[4-[2-[2-[2-[[4-[4-[(E)-2-carboxyprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoic acid;(E)-N-(diaminomethylidene)-3-[4-[4-[2-[2-[2-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enamide;methane?

The IUPAC name of (E)-3-[4-[4-[2-[2-[2-[[4-[4-[(E)-2-carboxyprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoic acid;(E)-N-(diaminomethylidene)-3-[4-[4-[2-[2-[2-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enamide;methane (CID 161265668) is (E)-3-[4-[4-[2-[2-[2-[[4-[4-[(E)-2-carboxyprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoic acid;(E)-N-(diaminomethylidene)-3-[4-[4-[2-[2-[2-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enamide;methane.

What is the SMILES notation for (E)-3-[4-[4-[2-[2-[2-[[4-[4-[(E)-2-carboxyprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoic acid;(E)-N-(diaminomethylidene)-3-[4-[4-[2-[2-[2-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enamide;methane?

The canonical SMILES for (E)-3-[4-[4-[2-[2-[2-[[4-[4-[(E)-2-carboxyprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoic acid;(E)-N-(diaminomethylidene)-3-[4-[4-[2-[2-[2-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enamide;methane is C.C/C(=C\c1cc(F)c(Oc2ccc(S(=O)(=O)NCCOCCOCCNS(=O)(=O)c3ccc(Oc4c(F)cc(/C=C(\C)C(=O)N=C(N)N)cc4F)cc3)cc2)c(F)c1)C(=O)N=C(N)N.C/C(=C\c1cc(F)c(Oc2ccc(S(=O)(=O)NCCOCCOCCNS(=O)(=O)c3ccc(Oc4c(F)cc(/C=C(\C)C(=O)O)cc4F)cc3)cc2)c(F)c1)C(=O)O.

What is the InChIKey of (E)-3-[4-[4-[2-[2-[2-[[4-[4-[(E)-2-carboxyprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoic acid;(E)-N-(diaminomethylidene)-3-[4-[4-[2-[2-[2-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enamide;methane?

The InChIKey is VDDMBPUDXAJMCK-SUEKLIQPSA-N. The full InChI is InChI=1S/C40H42F4N8O10S2.C38H36F4N2O12S2.CH4/c1-23(37(53)51-39(45)46)17-25-19-31(41)35(32(42)20-25)61-27-3-7-29(8-4-27)63(55,56)49-11-13-59-15-16-60-14-12-50-64(57,58)30-9-5-28(6-10-30)62-36-33(43)21-26(22-34(36)44)18-24(2)38(54)52-40(47)48;1-23(37(45)46)17-25-19-31(39)35(32(40)20-25)55-27-3-7-29(8-4-27)57(49,50)43-11-13-53-15-16-54-14-12-44-58(51,52)30-9-5-28(6-10-30)56-36-33(41)21-26(22-34(36)42)18-24(2)38(47)48;/h3-10,17-22,49-50H,11-16H2,1-2H3,(H4,45,46,51,53)(H4,47,48,52,54);3-10,17-22,43-44H,11-16H2,1-2H3,(H,45,46)(H,47,48);1H4/b2*23-17+,24-18+;.

What are the key properties of (E)-3-[4-[4-[2-[2-[2-[[4-[4-[(E)-2-carboxyprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoic acid;(E)-N-(diaminomethylidene)-3-[4-[4-[2-[2-[2-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enamide;methane?

(E)-3-[4-[4-[2-[2-[2-[[4-[4-[(E)-2-carboxyprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoic acid;(E)-N-(diaminomethylidene)-3-[4-[4-[2-[2-[2-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enamide;methane has a molecular weight of 1803.82 g/mol, XLogP of 10.25, 42 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[4-[2-[2-[2-[[4-[4-[(E)-2-carboxyprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoic acid;(E)-N-(diaminomethylidene)-3-[4-[4-[2-[2-[2-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enamide;methane is sourced from PubChem (CID 161265668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).