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

C60H79F4N9O14S — CID 159610637

About 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

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 (PubChem CID 159610637) has the molecular formula C60H79F4N9O14S and a molecular weight of 1258.40 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 159610637
• Molecular Formula: C60H79F4N9O14S
• Molecular Weight: 1258.40 g/mol
• Exact Mass: 1257.54
• IUPAC Name: 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
• SMILES: C/C(=C\c1cc(F)c(Oc2ccc(CNCCOCCOCCOCCNC(=O)CCCCCCC(=O)NCCOCCOCCOCCCS(=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
• InChI: InChI=1S/C60H79F4N9O14S/c1-41(57(76)72-59(65)66)34-44-36-49(61)55(50(62)37-44)86-46-12-10-43(11-13-46)40-69-18-22-81-26-30-85-32-28-83-24-20-71-54(75)9-6-4-3-5-8-53(74)70-19-23-82-27-31-84-29-25-80-21-7-33-88(78,79)48-16-14-47(15-17-48)87-56-51(63)38-45(39-52(56)64)35-42(2)58(77)73-60(67)68/h10-17,34-39,69H,3-9,18-33,40H2,1-2H3,(H,70,74)(H,71,75)(H4,65,66,72,76)(H4,67,68,73,77)/b41-34+,42-35+
• InChIKey: MMQMMNBIBKZTFW-CYEDFDLXSA-N
• XLogP: 5.86
• TPSA: 341.15 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 43
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1258.40
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

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 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C/C(=C\c1cc(F)c(Oc2ccc(CNCCOCCOCCOCCNC(=O)CCCCCCC(=O)NCCOCCOCCOCCCS(=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.

What is the InChIKey of 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?

The InChIKey is MMQMMNBIBKZTFW-CYEDFDLXSA-N. The full InChI is InChI=1S/C60H79F4N9O14S/c1-41(57(76)72-59(65)66)34-44-36-49(61)55(50(62)37-44)86-46-12-10-43(11-13-46)40-69-18-22-81-26-30-85-32-28-83-24-20-71-54(75)9-6-4-3-5-8-53(74)70-19-23-82-27-31-84-29-25-80-21-7-33-88(78,79)48-16-14-47(15-17-48)87-56-51(63)38-45(39-52(56)64)35-42(2)58(77)73-60(67)68/h10-17,34-39,69H,3-9,18-33,40H2,1-2H3,(H,70,74)(H,71,75)(H4,65,66,72,76)(H4,67,68,73,77)/b41-34+,42-35+.

What are the key properties of 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?

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 has a molecular weight of 1258.40 g/mol, XLogP of 5.86, 43 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 159610637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).