6-[[2-[4-[(E)-2-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]ethenyl]phenoxy]acetyl]amino]-N-[2-[2-[2-[[(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]ethoxy]ethoxy]ethyl]hexanamide

C43H50BF2N5O8S — CID 11614843

About 6-[[2-[4-[(E)-2-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]ethenyl]phenoxy]acetyl]amino]-N-[2-[2-[2-[[(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]ethoxy]ethoxy]ethyl]hexanamide

6-[[2-[4-[(E)-2-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]ethenyl]phenoxy]acetyl]amino]-N-[2-[2-[2-[[(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]ethoxy]ethoxy]ethyl]hexanamide (PubChem CID 11614843) has the molecular formula C43H50BF2N5O8S and a molecular weight of 845.78 g/mol. Its IUPAC name is 6-[[2-[4-[(E)-2-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]ethenyl]phenoxy]acetyl]amino]-N-[2-[2-[2-[[(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]ethoxy]ethoxy]ethyl]hexanamide.

Molecular Properties

• Compound Name: 6-[[2-[4-[(E)-2-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]ethenyl]phenoxy]acetyl]amino]-N-[2-[2-[2-[[(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]ethoxy]ethoxy]ethyl]hexanamide
• PubChem CID: 11614843
• Molecular Formula: C43H50BF2N5O8S
• Molecular Weight: 845.78 g/mol
• Exact Mass: 845.34
• IUPAC Name: 6-[[2-[4-[(E)-2-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]ethenyl]phenoxy]acetyl]amino]-N-[2-[2-[2-[[(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]ethoxy]ethoxy]ethyl]hexanamide
• SMILES: O=C(CCCCCNC(=O)COc1ccc(/C=C/C2=N/C(=C\c3ccc(-c4cccs4)n3B(F)F)C=C2)cc1)NCCOCCOCCNC[C@H](O)c1ccc(O)c(O)c1
• InChI: InChI=1S/C43H50BF2N5O8S/c45-44(46)51-35(14-17-37(51)41-5-4-26-60-41)28-34-13-12-33(50-34)11-7-31-8-15-36(16-9-31)59-30-43(56)48-19-3-1-2-6-42(55)49-21-23-58-25-24-57-22-20-47-29-40(54)32-10-18-38(52)39(53)27-32/h4-5,7-18,26-28,40,47,52-54H,1-3,6,19-25,29-30H2,(H,48,56)(H,49,55)/b11-7+,34-28-/t40-/m0/s1
• InChIKey: RHTRJSIGCSTVPS-HZNKREDQSA-N
• XLogP: 5.99
• TPSA: 175.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 26
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	845.78
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[2-[4-[(E)-2-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]ethenyl]phenoxy]acetyl]amino]-N-[2-[2-[2-[[(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]ethoxy]ethoxy]ethyl]hexanamide?

The IUPAC name of 6-[[2-[4-[(E)-2-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]ethenyl]phenoxy]acetyl]amino]-N-[2-[2-[2-[[(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]ethoxy]ethoxy]ethyl]hexanamide (CID 11614843) is 6-[[2-[4-[(E)-2-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]ethenyl]phenoxy]acetyl]amino]-N-[2-[2-[2-[[(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]ethoxy]ethoxy]ethyl]hexanamide.

What is the SMILES notation for 6-[[2-[4-[(E)-2-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]ethenyl]phenoxy]acetyl]amino]-N-[2-[2-[2-[[(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]ethoxy]ethoxy]ethyl]hexanamide?

The canonical SMILES for 6-[[2-[4-[(E)-2-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]ethenyl]phenoxy]acetyl]amino]-N-[2-[2-[2-[[(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]ethoxy]ethoxy]ethyl]hexanamide is O=C(CCCCCNC(=O)COc1ccc(/C=C/C2=N/C(=C\c3ccc(-c4cccs4)n3B(F)F)C=C2)cc1)NCCOCCOCCNC[C@H](O)c1ccc(O)c(O)c1.

What is the InChIKey of 6-[[2-[4-[(E)-2-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]ethenyl]phenoxy]acetyl]amino]-N-[2-[2-[2-[[(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]ethoxy]ethoxy]ethyl]hexanamide?

The InChIKey is RHTRJSIGCSTVPS-HZNKREDQSA-N. The full InChI is InChI=1S/C43H50BF2N5O8S/c45-44(46)51-35(14-17-37(51)41-5-4-26-60-41)28-34-13-12-33(50-34)11-7-31-8-15-36(16-9-31)59-30-43(56)48-19-3-1-2-6-42(55)49-21-23-58-25-24-57-22-20-47-29-40(54)32-10-18-38(52)39(53)27-32/h4-5,7-18,26-28,40,47,52-54H,1-3,6,19-25,29-30H2,(H,48,56)(H,49,55)/b11-7+,34-28-/t40-/m0/s1.

What are the key properties of 6-[[2-[4-[(E)-2-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]ethenyl]phenoxy]acetyl]amino]-N-[2-[2-[2-[[(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]ethoxy]ethoxy]ethyl]hexanamide?

6-[[2-[4-[(E)-2-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]ethenyl]phenoxy]acetyl]amino]-N-[2-[2-[2-[[(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]ethoxy]ethoxy]ethyl]hexanamide has a molecular weight of 845.78 g/mol, XLogP of 5.99, 26 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2-[4-[(E)-2-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]ethenyl]phenoxy]acetyl]amino]-N-[2-[2-[2-[[(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]ethoxy]ethoxy]ethyl]hexanamide is sourced from PubChem (CID 11614843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).