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

C42H47BF2N4O4S — CID 11563971

IUPAC2-[4-[(E)-2-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]ethenyl]phenoxy]-N-[4-[[(2R)-2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]-2,4-dimethylpentan-2-yl]acetamide
SMILESC=CCc1ccccc1OC[C@H](O)CNC(C)(C)CC(C)(C)NC(=O)COc1ccc(/C=C/C2=N/C(=C\c3ccc(-c4cccs4)n3B(F)F)C=C2)cc1
InChIInChI=1S/C42H47BF2N4O4S/c1-6-10-31-11-7-8-12-38(31)53-27-35(50)26-46-41(2,3)29-42(4,5)48-40(51)28-52-36-21-15-30(16-22-36)14-17-32-18-19-33(47-32)25-34-20-23-37(49(34)43(44)45)39-13-9-24-54-39/h6-9,11-25,35,46,50H,1,10,26-29H2,2-5H3,(H,48,51)/b17-14+,33-25-/t35-/m1/s1
InChIKeyPKUOYSCOWIYSHZ-QQISYEDCSA-N
MW752.74 g/mol
LogP8.25
Rot. Bonds19

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

2-[4-[(E)-2-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]ethenyl]phenoxy]-N-[4-[[(2R)-2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]-2,4-dimethylpentan-2-yl]acetamide (PubChem CID 11563971) has the molecular formula C42H47BF2N4O4S and a molecular weight of 752.74 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-[4-[[(2R)-2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]-2,4-dimethylpentan-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-[4-[[(2R)-2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]-2,4-dimethylpentan-2-yl]acetamide
PubChem CID11563971
Molecular FormulaC42H47BF2N4O4S
Molecular Weight752.74 g/mol
Exact Mass752.34
IUPAC Name2-[4-[(E)-2-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]ethenyl]phenoxy]-N-[4-[[(2R)-2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]-2,4-dimethylpentan-2-yl]acetamide
SMILESC=CCc1ccccc1OC[C@H](O)CNC(C)(C)CC(C)(C)NC(=O)COc1ccc(/C=C/C2=N/C(=C\c3ccc(-c4cccs4)n3B(F)F)C=C2)cc1
InChIInChI=1S/C42H47BF2N4O4S/c1-6-10-31-11-7-8-12-38(31)53-27-35(50)26-46-41(2,3)29-42(4,5)48-40(51)28-52-36-21-15-30(16-22-36)14-17-32-18-19-33(47-32)25-34-20-23-37(49(34)43(44)45)39-13-9-24-54-39/h6-9,11-25,35,46,50H,1,10,26-29H2,2-5H3,(H,48,51)/b17-14+,33-25-/t35-/m1/s1
InChIKeyPKUOYSCOWIYSHZ-QQISYEDCSA-N
XLogP8.25
TPSA97.11 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.74
LogP ≤ 58.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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-[4-[[(2R)-2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]-2,4-dimethylpentan-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-[4-[[(2R)-2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]-2,4-dimethylpentan-2-yl]acetamide (CID 11563971) is 2-[4-[(E)-2-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]ethenyl]phenoxy]-N-[4-[[(2R)-2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]-2,4-dimethylpentan-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-[4-[[(2R)-2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]-2,4-dimethylpentan-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-[4-[[(2R)-2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]-2,4-dimethylpentan-2-yl]acetamide is C=CCc1ccccc1OC[C@H](O)CNC(C)(C)CC(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-[4-[[(2R)-2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]-2,4-dimethylpentan-2-yl]acetamide?
The InChIKey is PKUOYSCOWIYSHZ-QQISYEDCSA-N. The full InChI is InChI=1S/C42H47BF2N4O4S/c1-6-10-31-11-7-8-12-38(31)53-27-35(50)26-46-41(2,3)29-42(4,5)48-40(51)28-52-36-21-15-30(16-22-36)14-17-32-18-19-33(47-32)25-34-20-23-37(49(34)43(44)45)39-13-9-24-54-39/h6-9,11-25,35,46,50H,1,10,26-29H2,2-5H3,(H,48,51)/b17-14+,33-25-/t35-/m1/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-[4-[[(2R)-2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]-2,4-dimethylpentan-2-yl]acetamide?
2-[4-[(E)-2-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]ethenyl]phenoxy]-N-[4-[[(2R)-2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]-2,4-dimethylpentan-2-yl]acetamide has a molecular weight of 752.74 g/mol, XLogP of 8.25, 19 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-[4-[[(2R)-2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]-2,4-dimethylpentan-2-yl]acetamide is sourced from PubChem (CID 11563971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).