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

C35H50F2N6O14S — CID 175038228

About 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

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 (PubChem CID 175038228) has the molecular formula C35H50F2N6O14S and a molecular weight of 848.88 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 175038228
• Molecular Formula: C35H50F2N6O14S
• Molecular Weight: 848.88 g/mol
• Exact Mass: 848.31
• IUPAC Name: 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
• SMILES: C/C(=C\c1cc(F)c(Oc2ccc(S(=O)(=O)NCCOCCOCCOCCOCCOCCOCCC(O)(C(N)=O)C(O)C(N)=O)cc2)c(F)c1)C(=O)N=C(N)N
• InChI: InChI=1S/C35H50F2N6O14S/c1-23(32(46)43-34(40)41)20-24-21-27(36)29(28(37)22-24)57-25-2-4-26(5-3-25)58(49,50)42-7-9-52-11-13-54-15-17-56-19-18-55-16-14-53-12-10-51-8-6-35(48,33(39)47)30(44)31(38)45/h2-5,20-22,30,42,44,48H,6-19H2,1H3,(H2,38,45)(H2,39,47)(H4,40,41,43,46)/b23-20+
• InChIKey: CWWGRRIKQOBQIA-BSYVCWPDSA-N
• XLogP: -1.21
• TPSA: 318.89 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 30
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	848.88
LogP ≤ 5	-1.21
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

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 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C/C(=C\c1cc(F)c(Oc2ccc(S(=O)(=O)NCCOCCOCCOCCOCCOCCOCCC(O)(C(N)=O)C(O)C(N)=O)cc2)c(F)c1)C(=O)N=C(N)N.

What is the InChIKey of 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?

The InChIKey is CWWGRRIKQOBQIA-BSYVCWPDSA-N. The full InChI is InChI=1S/C35H50F2N6O14S/c1-23(32(46)43-34(40)41)20-24-21-27(36)29(28(37)22-24)57-25-2-4-26(5-3-25)58(49,50)42-7-9-52-11-13-54-15-17-56-19-18-55-16-14-53-12-10-51-8-6-35(48,33(39)47)30(44)31(38)45/h2-5,20-22,30,42,44,48H,6-19H2,1H3,(H2,38,45)(H2,39,47)(H4,40,41,43,46)/b23-20+.

What are the key properties of 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?

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 has a molecular weight of 848.88 g/mol, XLogP of -1.21, 30 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 175038228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).