(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

C60H74F4N8O14S2 — CID 147053385

About (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

(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 (PubChem CID 147053385) has the molecular formula C60H74F4N8O14S2 and a molecular weight of 1271.42 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 147053385
• Molecular Formula: C60H74F4N8O14S2
• Molecular Weight: 1271.42 g/mol
• Exact Mass: 1270.47
• IUPAC Name: (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
• SMILES: C/C(=C\c1cc(F)c(Oc2ccc(S(=O)(=O)CCCOCCOCCOCCCCc3ccc(CNCCOCCOCCOCCNS(=O)(=O)c4ccc(Oc5c(F)cc(/C=C(\C)C(=O)N=C(N)N)cc5F)cc4)cc3)cc2)c(F)c1)C(=O)N=C(N)N
• InChI: InChI=1S/C60H74F4N8O14S2/c1-41(57(73)71-59(65)66)34-45-36-51(61)55(52(62)37-45)85-47-11-15-49(16-12-47)87(75,76)33-5-22-80-26-30-83-29-25-79-21-4-3-6-43-7-9-44(10-8-43)40-69-19-23-81-27-31-84-32-28-82-24-20-70-88(77,78)50-17-13-48(14-18-50)86-56-53(63)38-46(39-54(56)64)35-42(2)58(74)72-60(67)68/h7-18,34-39,69-70H,3-6,19-33,40H2,1-2H3,(H4,65,66,71,73)(H4,67,68,72,74)/b41-34+,42-35+
• InChIKey: BBTIYNVGECVDCB-CYEDFDLXSA-N
• XLogP: 6.59
• TPSA: 329.12 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 40
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1271.42
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	6
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 (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is C/C(=C\c1cc(F)c(Oc2ccc(S(=O)(=O)CCCOCCOCCOCCCCc3ccc(CNCCOCCOCCOCCNS(=O)(=O)c4ccc(Oc5c(F)cc(/C=C(\C)C(=O)N=C(N)N)cc5F)cc4)cc3)cc2)c(F)c1)C(=O)N=C(N)N.

What is the InChIKey of (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?

The InChIKey is BBTIYNVGECVDCB-CYEDFDLXSA-N. The full InChI is InChI=1S/C60H74F4N8O14S2/c1-41(57(73)71-59(65)66)34-45-36-51(61)55(52(62)37-45)85-47-11-15-49(16-12-47)87(75,76)33-5-22-80-26-30-83-29-25-79-21-4-3-6-43-7-9-44(10-8-43)40-69-19-23-81-27-31-84-32-28-82-24-20-70-88(77,78)50-17-13-48(14-18-50)86-56-53(63)38-46(39-54(56)64)35-42(2)58(74)72-60(67)68/h7-18,34-39,69-70H,3-6,19-33,40H2,1-2H3,(H4,65,66,71,73)(H4,67,68,72,74)/b41-34+,42-35+.

What are the key properties of (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?

(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 has a molecular weight of 1271.42 g/mol, XLogP of 6.59, 40 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 147053385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).