(E)-N-(diaminomethylidene)-3-[3,5-difluoro-4-[4-[2-[2-[2-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]phenoxy]phenyl]-2-methylprop-2-enamide

C48H75F2N5O18S — CID 174250432

IUPAC(E)-N-(diaminomethylidene)-3-[3,5-difluoro-4-[4-[2-[2-[2-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]phenoxy]phenyl]-2-methylprop-2-enamide
SMILESCC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCOCCOCCOCCNS(=O)(=O)c1ccc(Oc2c(F)cc(/C=C(\C)C(=O)N=C(N)N)cc2F)cc1
InChIInChI=1S/C48H75F2N5O18S/c1-38(47(58)55-48(51)52)35-40-36-43(49)46(44(50)37-40)73-41-3-5-42(6-4-41)74(59,60)54-10-14-64-18-22-67-21-17-63-13-9-53-45(57)8-12-62-16-20-66-24-26-69-28-30-71-32-34-72-33-31-70-29-27-68-25-23-65-19-15-61-11-7-39(2)56/h3-6,35-37,54H,7-34H2,1-2H3,(H,53,57)(H4,51,52,55,58)/b38-35+
InChIKeyIMYPJUWDBIVIDB-OBEQGSJMSA-N
MW1080.21 g/mol
LogP1.92
Rot. Bonds48

About (E)-N-(diaminomethylidene)-3-[3,5-difluoro-4-[4-[2-[2-[2-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]phenoxy]phenyl]-2-methylprop-2-enamide

(E)-N-(diaminomethylidene)-3-[3,5-difluoro-4-[4-[2-[2-[2-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]phenoxy]phenyl]-2-methylprop-2-enamide (PubChem CID 174250432) has the molecular formula C48H75F2N5O18S and a molecular weight of 1080.21 g/mol. Its IUPAC name is (E)-N-(diaminomethylidene)-3-[3,5-difluoro-4-[4-[2-[2-[2-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]phenoxy]phenyl]-2-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(diaminomethylidene)-3-[3,5-difluoro-4-[4-[2-[2-[2-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]phenoxy]phenyl]-2-methylprop-2-enamide
PubChem CID174250432
Molecular FormulaC48H75F2N5O18S
Molecular Weight1080.21 g/mol
Exact Mass1079.48
IUPAC Name(E)-N-(diaminomethylidene)-3-[3,5-difluoro-4-[4-[2-[2-[2-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]phenoxy]phenyl]-2-methylprop-2-enamide
SMILESCC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCOCCOCCOCCNS(=O)(=O)c1ccc(Oc2c(F)cc(/C=C(\C)C(=O)N=C(N)N)cc2F)cc1
InChIInChI=1S/C48H75F2N5O18S/c1-38(47(58)55-48(51)52)35-40-36-43(49)46(44(50)37-40)73-41-3-5-42(6-4-41)74(59,60)54-10-14-64-18-22-67-21-17-63-13-9-53-45(57)8-12-62-16-20-66-24-26-69-28-30-71-32-34-72-33-31-70-29-27-68-25-23-65-19-15-61-11-7-39(2)56/h3-6,35-37,54H,7-34H2,1-2H3,(H,53,57)(H4,51,52,55,58)/b38-35+
InChIKeyIMYPJUWDBIVIDB-OBEQGSJMSA-N
XLogP1.92
TPSA293.80 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds48
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001080.21
LogP ≤ 51.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

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'}

Analyze (E)-N-(diaminomethylidene)-3-[3,5-difluoro-4-[4-[2-[2-[2-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]phenoxy]phenyl]-2-methylprop-2-enamide with MolForge

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Related Compounds

(E)-3-[4-[4-[2-[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide
CID 167041737
(E)-3-[4-[4-[2-[2-(2-aminoethoxy)ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide
CID 67454355
(E)-N-(diaminomethylidene)-3-[3,5-difluoro-4-[4-[2-[2-(2-propoxyethoxy)ethoxy]ethylsulfamoyl]phenoxy]phenyl]-2-methylprop-2-enamide
CID 70906024
(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
N-[2-[2-[2-[2-[[4-[2,6-difluoro-4-(2-methylprop-1-enyl)phenoxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]propanamide
CID 118011403
(E)-N-(diaminomethylidene)-3-[4-[4-[2-[2-[4-[1-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylamino]-2-methylpropan-2-yl]oxy-2-methylbutan-2-yl]oxyethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enamide
CID 123857433
2-[2-[2-[2-[2-[2-[2-[2-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dihydroxybutanediamide
CID 175038228
N'-[2-[2-[2-[2-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]methylamino]ethoxy]ethoxy]ethoxy]ethyl]-N-[2-[2-[2-[3-[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylpropoxy]ethoxy]ethoxy]ethyl]octanediamide
CID 159610637
(E)-N-(diaminomethylidene)-3-[4-[4-[3-[2-[2-[4-[4-[[2-[2-[2-[2-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethylamino]methyl]phenyl]butoxy]ethoxy]ethoxy]propylsulfonyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enamide
CID 147053385
N-[2-[2-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2,6-difluoro-4-[(E)-2-methyl-3-oxobut-1-enyl]phenoxy]benzenesulfonamide
CID 118011410
ethyl (E)-3-[4-[4-[2-[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoate
CID 167041738
ethyl (E)-3-[4-[4-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoate
CID 163489749

Frequently Asked Questions

What is the IUPAC name of (E)-N-(diaminomethylidene)-3-[3,5-difluoro-4-[4-[2-[2-[2-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]phenoxy]phenyl]-2-methylprop-2-enamide?
The IUPAC name of (E)-N-(diaminomethylidene)-3-[3,5-difluoro-4-[4-[2-[2-[2-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]phenoxy]phenyl]-2-methylprop-2-enamide (CID 174250432) is (E)-N-(diaminomethylidene)-3-[3,5-difluoro-4-[4-[2-[2-[2-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]phenoxy]phenyl]-2-methylprop-2-enamide.
What is the SMILES notation for (E)-N-(diaminomethylidene)-3-[3,5-difluoro-4-[4-[2-[2-[2-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]phenoxy]phenyl]-2-methylprop-2-enamide?
The canonical SMILES for (E)-N-(diaminomethylidene)-3-[3,5-difluoro-4-[4-[2-[2-[2-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]phenoxy]phenyl]-2-methylprop-2-enamide is CC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCOCCOCCOCCNS(=O)(=O)c1ccc(Oc2c(F)cc(/C=C(\C)C(=O)N=C(N)N)cc2F)cc1.
What is the InChIKey of (E)-N-(diaminomethylidene)-3-[3,5-difluoro-4-[4-[2-[2-[2-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]phenoxy]phenyl]-2-methylprop-2-enamide?
The InChIKey is IMYPJUWDBIVIDB-OBEQGSJMSA-N. The full InChI is InChI=1S/C48H75F2N5O18S/c1-38(47(58)55-48(51)52)35-40-36-43(49)46(44(50)37-40)73-41-3-5-42(6-4-41)74(59,60)54-10-14-64-18-22-67-21-17-63-13-9-53-45(57)8-12-62-16-20-66-24-26-69-28-30-71-32-34-72-33-31-70-29-27-68-25-23-65-19-15-61-11-7-39(2)56/h3-6,35-37,54H,7-34H2,1-2H3,(H,53,57)(H4,51,52,55,58)/b38-35+.
What are the key properties of (E)-N-(diaminomethylidene)-3-[3,5-difluoro-4-[4-[2-[2-[2-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]phenoxy]phenyl]-2-methylprop-2-enamide?
(E)-N-(diaminomethylidene)-3-[3,5-difluoro-4-[4-[2-[2-[2-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]phenoxy]phenyl]-2-methylprop-2-enamide has a molecular weight of 1080.21 g/mol, XLogP of 1.92, 48 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(diaminomethylidene)-3-[3,5-difluoro-4-[4-[2-[2-[2-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]phenoxy]phenyl]-2-methylprop-2-enamide is sourced from PubChem (CID 174250432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).