7-[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]-2,3-dihydroxy-N-methyl-4-oxoheptanamide;(E)-N-(diaminomethylidene)-3-[3,5-difluoro-4-[4-[3-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propylsulfonyl]phenoxy]phenyl]-2-methylprop-2-enamide

C70H100F4N8O24S2 — CID 160657815

About 7-[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]-2,3-dihydroxy-N-methyl-4-oxoheptanamide;(E)-N-(diaminomethylidene)-3-[3,5-difluoro-4-[4-[3-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propylsulfonyl]phenoxy]phenyl]-2-methylprop-2-enamide

7-[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]-2,3-dihydroxy-N-methyl-4-oxoheptanamide;(E)-N-(diaminomethylidene)-3-[3,5-difluoro-4-[4-[3-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propylsulfonyl]phenoxy]phenyl]-2-methylprop-2-enamide (PubChem CID 160657815) has the molecular formula C70H100F4N8O24S2 and a molecular weight of 1577.73 g/mol. Its IUPAC name is 7-[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]-2,3-dihydroxy-N-methyl-4-oxoheptanamide;(E)-N-(diaminomethylidene)-3-[3,5-difluoro-4-[4-[3-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propylsulfonyl]phenoxy]phenyl]-2-methylprop-2-enamide.

Molecular Properties

• Compound Name: 7-[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]-2,3-dihydroxy-N-methyl-4-oxoheptanamide;(E)-N-(diaminomethylidene)-3-[3,5-difluoro-4-[4-[3-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propylsulfonyl]phenoxy]phenyl]-2-methylprop-2-enamide
• PubChem CID: 160657815
• Molecular Formula: C70H100F4N8O24S2
• Molecular Weight: 1577.73 g/mol
• Exact Mass: 1576.62
• IUPAC Name: 7-[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]-2,3-dihydroxy-N-methyl-4-oxoheptanamide;(E)-N-(diaminomethylidene)-3-[3,5-difluoro-4-[4-[3-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propylsulfonyl]phenoxy]phenyl]-2-methylprop-2-enamide
• SMILES: CCCOCCOCCOCCOCCOCCOCCCS(=O)(=O)c1ccc(Oc2c(F)cc(/C=C(\C)C(=O)N=C(N)N)cc2F)cc1.CNC(=O)C(O)C(O)C(=O)CCCOCCOCCOCCOCCOCCOCCNS(=O)(=O)c1ccc(Oc2c(F)cc(/C=C(\C)C(=O)N=C(N)N)cc2F)cc1
• InChI: InChI=1S/C37H53F2N5O14S.C33H47F2N3O10S/c1-25(35(48)44-37(40)41)22-26-23-29(38)34(30(39)24-26)58-27-5-7-28(8-6-27)59(50,51)43-9-11-53-13-15-55-17-19-57-21-20-56-18-16-54-14-12-52-10-3-4-31(45)32(46)33(47)36(49)42-2;1-3-9-42-11-13-44-15-17-46-19-20-47-18-16-45-14-12-43-10-4-21-49(40,41)28-7-5-27(6-8-28)48-31-29(34)23-26(24-30(31)35)22-25(2)32(39)38-33(36)37/h5-8,22-24,32-33,43,46-47H,3-4,9-21H2,1-2H3,(H,42,49)(H4,40,41,44,48);5-8,22-24H,3-4,9-21H2,1-2H3,(H4,36,37,38,39)/b2*25-22+
• InChIKey: RLGXOTRTBDUZSB-OHXCSGNLSA-N
• XLogP: 3.79
• TPSA: 459.10 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 24
• Rotatable Bonds: 57
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1577.73
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	24

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 7-[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]-2,3-dihydroxy-N-methyl-4-oxoheptanamide;(E)-N-(diaminomethylidene)-3-[3,5-difluoro-4-[4-[3-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propylsulfonyl]phenoxy]phenyl]-2-methylprop-2-enamide?

The IUPAC name of 7-[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]-2,3-dihydroxy-N-methyl-4-oxoheptanamide;(E)-N-(diaminomethylidene)-3-[3,5-difluoro-4-[4-[3-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propylsulfonyl]phenoxy]phenyl]-2-methylprop-2-enamide (CID 160657815) is 7-[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]-2,3-dihydroxy-N-methyl-4-oxoheptanamide;(E)-N-(diaminomethylidene)-3-[3,5-difluoro-4-[4-[3-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propylsulfonyl]phenoxy]phenyl]-2-methylprop-2-enamide.

What is the SMILES notation for 7-[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]-2,3-dihydroxy-N-methyl-4-oxoheptanamide;(E)-N-(diaminomethylidene)-3-[3,5-difluoro-4-[4-[3-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propylsulfonyl]phenoxy]phenyl]-2-methylprop-2-enamide?

The canonical SMILES for 7-[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]-2,3-dihydroxy-N-methyl-4-oxoheptanamide;(E)-N-(diaminomethylidene)-3-[3,5-difluoro-4-[4-[3-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propylsulfonyl]phenoxy]phenyl]-2-methylprop-2-enamide is CCCOCCOCCOCCOCCOCCOCCCS(=O)(=O)c1ccc(Oc2c(F)cc(/C=C(\C)C(=O)N=C(N)N)cc2F)cc1.CNC(=O)C(O)C(O)C(=O)CCCOCCOCCOCCOCCOCCOCCNS(=O)(=O)c1ccc(Oc2c(F)cc(/C=C(\C)C(=O)N=C(N)N)cc2F)cc1.

What is the InChIKey of 7-[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]-2,3-dihydroxy-N-methyl-4-oxoheptanamide;(E)-N-(diaminomethylidene)-3-[3,5-difluoro-4-[4-[3-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propylsulfonyl]phenoxy]phenyl]-2-methylprop-2-enamide?

The InChIKey is RLGXOTRTBDUZSB-OHXCSGNLSA-N. The full InChI is InChI=1S/C37H53F2N5O14S.C33H47F2N3O10S/c1-25(35(48)44-37(40)41)22-26-23-29(38)34(30(39)24-26)58-27-5-7-28(8-6-27)59(50,51)43-9-11-53-13-15-55-17-19-57-21-20-56-18-16-54-14-12-52-10-3-4-31(45)32(46)33(47)36(49)42-2;1-3-9-42-11-13-44-15-17-46-19-20-47-18-16-45-14-12-43-10-4-21-49(40,41)28-7-5-27(6-8-28)48-31-29(34)23-26(24-30(31)35)22-25(2)32(39)38-33(36)37/h5-8,22-24,32-33,43,46-47H,3-4,9-21H2,1-2H3,(H,42,49)(H4,40,41,44,48);5-8,22-24H,3-4,9-21H2,1-2H3,(H4,36,37,38,39)/b2*25-22+.

What are the key properties of 7-[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]-2,3-dihydroxy-N-methyl-4-oxoheptanamide;(E)-N-(diaminomethylidene)-3-[3,5-difluoro-4-[4-[3-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propylsulfonyl]phenoxy]phenyl]-2-methylprop-2-enamide?

7-[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]-2,3-dihydroxy-N-methyl-4-oxoheptanamide;(E)-N-(diaminomethylidene)-3-[3,5-difluoro-4-[4-[3-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propylsulfonyl]phenoxy]phenyl]-2-methylprop-2-enamide has a molecular weight of 1577.73 g/mol, XLogP of 3.79, 57 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[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]-2,3-dihydroxy-N-methyl-4-oxoheptanamide;(E)-N-(diaminomethylidene)-3-[3,5-difluoro-4-[4-[3-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propylsulfonyl]phenoxy]phenyl]-2-methylprop-2-enamide is sourced from PubChem (CID 160657815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).