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-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]-2,6-dimethylheptan-2-yl]acetamide

C42H47BF2N6O5S — CID 11629226

IUPAC2-[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-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]-2,6-dimethylheptan-2-yl]acetamide
SMILESCC(C)(CCCC(C)(C)NC(=O)COc1ccc(/C=C/C2=N/C(=C\c3ccc(-c4cccs4)n3B(F)F)C=C2)cc1)NC[C@H](O)COc1cccc2[nH]c(=O)[nH]c12
InChIInChI=1S/C42H47BF2N6O5S/c1-41(2,46-25-32(52)26-56-36-9-5-8-34-39(36)49-40(54)48-34)21-7-22-42(3,4)50-38(53)27-55-33-18-12-28(13-19-33)11-14-29-15-16-30(47-29)24-31-17-20-35(51(31)43(44)45)37-10-6-23-57-37/h5-6,8-20,23-24,32,46,52H,7,21-22,25-27H2,1-4H3,(H,50,53)(H2,48,49,54)/b14-11+,30-24-/t32-/m0/s1
InChIKeyCGIHESZTIOEFES-QNXCKQBFSA-N
MW796.75 g/mol
LogP7.48
Rot. Bonds19

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-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]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-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]-2,6-dimethylheptan-2-yl]acetamide (PubChem CID 11629226) has the molecular formula C42H47BF2N6O5S and a molecular weight of 796.75 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-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]-2,6-dimethylheptan-2-yl]acetamide.

Molecular Properties

Compound Name2-[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-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]-2,6-dimethylheptan-2-yl]acetamide
PubChem CID11629226
Molecular FormulaC42H47BF2N6O5S
Molecular Weight796.75 g/mol
Exact Mass796.34
IUPAC Name2-[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-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]-2,6-dimethylheptan-2-yl]acetamide
SMILESCC(C)(CCCC(C)(C)NC(=O)COc1ccc(/C=C/C2=N/C(=C\c3ccc(-c4cccs4)n3B(F)F)C=C2)cc1)NC[C@H](O)COc1cccc2[nH]c(=O)[nH]c12
InChIInChI=1S/C42H47BF2N6O5S/c1-41(2,46-25-32(52)26-56-36-9-5-8-34-39(36)49-40(54)48-34)21-7-22-42(3,4)50-38(53)27-55-33-18-12-28(13-19-33)11-14-29-15-16-30(47-29)24-31-17-20-35(51(31)43(44)45)37-10-6-23-57-37/h5-6,8-20,23-24,32,46,52H,7,21-22,25-27H2,1-4H3,(H,50,53)(H2,48,49,54)/b14-11+,30-24-/t32-/m0/s1
InChIKeyCGIHESZTIOEFES-QNXCKQBFSA-N
XLogP7.48
TPSA145.76 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.75
LogP ≤ 57.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]-2,6-dimethylheptan-2-yl]acetamide with MolForge

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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-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]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-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]-2,6-dimethylheptan-2-yl]acetamide (CID 11629226) 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-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]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-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]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-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]-2,6-dimethylheptan-2-yl]acetamide is CC(C)(CCCC(C)(C)NC(=O)COc1ccc(/C=C/C2=N/C(=C\c3ccc(-c4cccs4)n3B(F)F)C=C2)cc1)NC[C@H](O)COc1cccc2[nH]c(=O)[nH]c12.
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-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]-2,6-dimethylheptan-2-yl]acetamide?
The InChIKey is CGIHESZTIOEFES-QNXCKQBFSA-N. The full InChI is InChI=1S/C42H47BF2N6O5S/c1-41(2,46-25-32(52)26-56-36-9-5-8-34-39(36)49-40(54)48-34)21-7-22-42(3,4)50-38(53)27-55-33-18-12-28(13-19-33)11-14-29-15-16-30(47-29)24-31-17-20-35(51(31)43(44)45)37-10-6-23-57-37/h5-6,8-20,23-24,32,46,52H,7,21-22,25-27H2,1-4H3,(H,50,53)(H2,48,49,54)/b14-11+,30-24-/t32-/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-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]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-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]-2,6-dimethylheptan-2-yl]acetamide has a molecular weight of 796.75 g/mol, XLogP of 7.48, 19 rotatable bonds, 5 hydrogen bond donors, and 9 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-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]-2,6-dimethylheptan-2-yl]acetamide is sourced from PubChem (CID 11629226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).