4-[[4-[[2-(cyanomethyl)-4-[4-[(E)-4-(4-hydroxyphenyl)-3-methyl-2-oxobut-3-enyl]phenyl]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-N-(3-hydroxy-4-methylphenyl)benzamide

C44H38N4O8 — CID 158857717

IUPAC4-[[4-[[2-(cyanomethyl)-4-[4-[(E)-4-(4-hydroxyphenyl)-3-methyl-2-oxobut-3-enyl]phenyl]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-N-(3-hydroxy-4-methylphenyl)benzamide
SMILESC/C(=C\c1ccc(O)cc1)C(=O)Cc1ccc(C(=O)CC(CC#N)C(=O)Nc2ccc(C(=O)Nc3ccc(C(=O)Nc4ccc(C)c(O)c4)c(O)c3)cc2)cc1
InChIInChI=1S/C44H38N4O8/c1-26-3-12-34(24-39(26)51)48-44(56)37-18-15-35(25-41(37)53)47-42(54)31-10-13-33(14-11-31)46-43(55)32(19-20-45)23-40(52)30-8-4-29(5-9-30)22-38(50)27(2)21-28-6-16-36(49)17-7-28/h3-18,21,24-25,32,49,51,53H,19,22-23H2,1-2H3,(H,46,55)(H,47,54)(H,48,56)/b27-21+
InChIKeyJCDLULOTSOOFAR-SZXQPVLSSA-N
MW750.81 g/mol
LogP7.57
Rot. Bonds14

About 4-[[4-[[2-(cyanomethyl)-4-[4-[(E)-4-(4-hydroxyphenyl)-3-methyl-2-oxobut-3-enyl]phenyl]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-N-(3-hydroxy-4-methylphenyl)benzamide

4-[[4-[[2-(cyanomethyl)-4-[4-[(E)-4-(4-hydroxyphenyl)-3-methyl-2-oxobut-3-enyl]phenyl]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-N-(3-hydroxy-4-methylphenyl)benzamide (PubChem CID 158857717) has the molecular formula C44H38N4O8 and a molecular weight of 750.81 g/mol. Its IUPAC name is 4-[[4-[[2-(cyanomethyl)-4-[4-[(E)-4-(4-hydroxyphenyl)-3-methyl-2-oxobut-3-enyl]phenyl]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-N-(3-hydroxy-4-methylphenyl)benzamide.

Molecular Properties

Compound Name4-[[4-[[2-(cyanomethyl)-4-[4-[(E)-4-(4-hydroxyphenyl)-3-methyl-2-oxobut-3-enyl]phenyl]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-N-(3-hydroxy-4-methylphenyl)benzamide
PubChem CID158857717
Molecular FormulaC44H38N4O8
Molecular Weight750.81 g/mol
Exact Mass750.27
IUPAC Name4-[[4-[[2-(cyanomethyl)-4-[4-[(E)-4-(4-hydroxyphenyl)-3-methyl-2-oxobut-3-enyl]phenyl]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-N-(3-hydroxy-4-methylphenyl)benzamide
SMILESC/C(=C\c1ccc(O)cc1)C(=O)Cc1ccc(C(=O)CC(CC#N)C(=O)Nc2ccc(C(=O)Nc3ccc(C(=O)Nc4ccc(C)c(O)c4)c(O)c3)cc2)cc1
InChIInChI=1S/C44H38N4O8/c1-26-3-12-34(24-39(26)51)48-44(56)37-18-15-35(25-41(37)53)47-42(54)31-10-13-33(14-11-31)46-43(55)32(19-20-45)23-40(52)30-8-4-29(5-9-30)22-38(50)27(2)21-28-6-16-36(49)17-7-28/h3-18,21,24-25,32,49,51,53H,19,22-23H2,1-2H3,(H,46,55)(H,47,54)(H,48,56)/b27-21+
InChIKeyJCDLULOTSOOFAR-SZXQPVLSSA-N
XLogP7.57
TPSA205.92 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500750.81
LogP ≤ 57.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[[4-[[2-(cyanomethyl)-4-[4-[(E)-4-(4-hydroxyphenyl)-3-methyl-2-oxobut-3-enyl]phenyl]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-N-(3-hydroxy-4-methylphenyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[2-(cyanomethyl)-4-[4-[(E)-4-(4-hydroxyphenyl)-3-methyl-2-oxobut-3-enyl]phenyl]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-N-(3-hydroxy-4-methylphenyl)benzamide?
The IUPAC name of 4-[[4-[[2-(cyanomethyl)-4-[4-[(E)-4-(4-hydroxyphenyl)-3-methyl-2-oxobut-3-enyl]phenyl]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-N-(3-hydroxy-4-methylphenyl)benzamide (CID 158857717) is 4-[[4-[[2-(cyanomethyl)-4-[4-[(E)-4-(4-hydroxyphenyl)-3-methyl-2-oxobut-3-enyl]phenyl]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-N-(3-hydroxy-4-methylphenyl)benzamide.
What is the SMILES notation for 4-[[4-[[2-(cyanomethyl)-4-[4-[(E)-4-(4-hydroxyphenyl)-3-methyl-2-oxobut-3-enyl]phenyl]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-N-(3-hydroxy-4-methylphenyl)benzamide?
The canonical SMILES for 4-[[4-[[2-(cyanomethyl)-4-[4-[(E)-4-(4-hydroxyphenyl)-3-methyl-2-oxobut-3-enyl]phenyl]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-N-(3-hydroxy-4-methylphenyl)benzamide is C/C(=C\c1ccc(O)cc1)C(=O)Cc1ccc(C(=O)CC(CC#N)C(=O)Nc2ccc(C(=O)Nc3ccc(C(=O)Nc4ccc(C)c(O)c4)c(O)c3)cc2)cc1.
What is the InChIKey of 4-[[4-[[2-(cyanomethyl)-4-[4-[(E)-4-(4-hydroxyphenyl)-3-methyl-2-oxobut-3-enyl]phenyl]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-N-(3-hydroxy-4-methylphenyl)benzamide?
The InChIKey is JCDLULOTSOOFAR-SZXQPVLSSA-N. The full InChI is InChI=1S/C44H38N4O8/c1-26-3-12-34(24-39(26)51)48-44(56)37-18-15-35(25-41(37)53)47-42(54)31-10-13-33(14-11-31)46-43(55)32(19-20-45)23-40(52)30-8-4-29(5-9-30)22-38(50)27(2)21-28-6-16-36(49)17-7-28/h3-18,21,24-25,32,49,51,53H,19,22-23H2,1-2H3,(H,46,55)(H,47,54)(H,48,56)/b27-21+.
What are the key properties of 4-[[4-[[2-(cyanomethyl)-4-[4-[(E)-4-(4-hydroxyphenyl)-3-methyl-2-oxobut-3-enyl]phenyl]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-N-(3-hydroxy-4-methylphenyl)benzamide?
4-[[4-[[2-(cyanomethyl)-4-[4-[(E)-4-(4-hydroxyphenyl)-3-methyl-2-oxobut-3-enyl]phenyl]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-N-(3-hydroxy-4-methylphenyl)benzamide has a molecular weight of 750.81 g/mol, XLogP of 7.57, 14 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[2-(cyanomethyl)-4-[4-[(E)-4-(4-hydroxyphenyl)-3-methyl-2-oxobut-3-enyl]phenyl]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-N-(3-hydroxy-4-methylphenyl)benzamide is sourced from PubChem (CID 158857717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).