2-[4-[(E)-2-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]ethenyl]phenoxy]-N-[6-[[(2S)-2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]-2,6-dimethylheptan-2-yl]acetamide

C44H51BF2N4O4S — CID 11650724

About 2-[4-[(E)-2-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]ethenyl]phenoxy]-N-[6-[[(2S)-2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]-2,6-dimethylheptan-2-yl]acetamide

2-[4-[(E)-2-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]ethenyl]phenoxy]-N-[6-[[(2S)-2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]-2,6-dimethylheptan-2-yl]acetamide (PubChem CID 11650724) has the molecular formula C44H51BF2N4O4S and a molecular weight of 780.79 g/mol. Its IUPAC name is 2-[4-[(E)-2-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]ethenyl]phenoxy]-N-[6-[[(2S)-2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]-2,6-dimethylheptan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[(E)-2-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]ethenyl]phenoxy]-N-[6-[[(2S)-2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]-2,6-dimethylheptan-2-yl]acetamide
• PubChem CID: 11650724
• Molecular Formula: C44H51BF2N4O4S
• Molecular Weight: 780.79 g/mol
• Exact Mass: 780.37
• IUPAC Name: 2-[4-[(E)-2-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]ethenyl]phenoxy]-N-[6-[[(2S)-2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]-2,6-dimethylheptan-2-yl]acetamide
• SMILES: C=CCc1ccccc1OC[C@@H](O)CNC(C)(C)CCCC(C)(C)NC(=O)COc1ccc(/C=C/C2=N/C(=C\c3ccc(-c4cccs4)n3B(F)F)C=C2)cc1
• InChI: InChI=1S/C44H51BF2N4O4S/c1-6-11-33-12-7-8-13-40(33)55-30-37(52)29-48-43(2,3)25-10-26-44(4,5)50-42(53)31-54-38-22-16-32(17-23-38)15-18-34-19-20-35(49-34)28-36-21-24-39(51(36)45(46)47)41-14-9-27-56-41/h6-9,12-24,27-28,37,48,52H,1,10-11,25-26,29-31H2,2-5H3,(H,50,53)/b18-15+,35-28-/t37-/m0/s1
• InChIKey: NRUAGMPKJJIYHR-QAYIGJCXSA-N
• XLogP: 9.03
• TPSA: 97.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.79
LogP ≤ 5	9.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]ethenyl]phenoxy]-N-[6-[[(2S)-2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]-2,6-dimethylheptan-2-yl]acetamide?

The IUPAC name of 2-[4-[(E)-2-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]ethenyl]phenoxy]-N-[6-[[(2S)-2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]-2,6-dimethylheptan-2-yl]acetamide (CID 11650724) is 2-[4-[(E)-2-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]ethenyl]phenoxy]-N-[6-[[(2S)-2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]-2,6-dimethylheptan-2-yl]acetamide.

What is the SMILES notation for 2-[4-[(E)-2-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]ethenyl]phenoxy]-N-[6-[[(2S)-2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]-2,6-dimethylheptan-2-yl]acetamide?

The canonical SMILES for 2-[4-[(E)-2-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]ethenyl]phenoxy]-N-[6-[[(2S)-2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]-2,6-dimethylheptan-2-yl]acetamide is C=CCc1ccccc1OC[C@@H](O)CNC(C)(C)CCCC(C)(C)NC(=O)COc1ccc(/C=C/C2=N/C(=C\c3ccc(-c4cccs4)n3B(F)F)C=C2)cc1.

What is the InChIKey of 2-[4-[(E)-2-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]ethenyl]phenoxy]-N-[6-[[(2S)-2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]-2,6-dimethylheptan-2-yl]acetamide?

The InChIKey is NRUAGMPKJJIYHR-QAYIGJCXSA-N. The full InChI is InChI=1S/C44H51BF2N4O4S/c1-6-11-33-12-7-8-13-40(33)55-30-37(52)29-48-43(2,3)25-10-26-44(4,5)50-42(53)31-54-38-22-16-32(17-23-38)15-18-34-19-20-35(49-34)28-36-21-24-39(51(36)45(46)47)41-14-9-27-56-41/h6-9,12-24,27-28,37,48,52H,1,10-11,25-26,29-31H2,2-5H3,(H,50,53)/b18-15+,35-28-/t37-/m0/s1.

What are the key properties of 2-[4-[(E)-2-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]ethenyl]phenoxy]-N-[6-[[(2S)-2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]-2,6-dimethylheptan-2-yl]acetamide?

2-[4-[(E)-2-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]ethenyl]phenoxy]-N-[6-[[(2S)-2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]-2,6-dimethylheptan-2-yl]acetamide has a molecular weight of 780.79 g/mol, XLogP of 9.03, 21 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-2-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]ethenyl]phenoxy]-N-[6-[[(2S)-2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]-2,6-dimethylheptan-2-yl]acetamide is sourced from PubChem (CID 11650724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).