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

C46H42N4O7 — CID 157076580

IUPAC4-[[4-[[2-(cyanomethyl)-4-[4-[(E)-4-(4-hydroxyphenyl)-3-methyl-2-oxobut-3-enyl]phenyl]-4-oxobutanoyl]amino]benzoyl]amino]-N-(3-hydroxy-2,4-dimethylphenyl)-3-methylbenzamide
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)c4C)cc3C)cc2)cc1
InChIInChI=1S/C46H42N4O7/c1-27-5-19-40(30(4)43(27)54)50-46(57)35-14-20-39(28(2)24-35)49-44(55)34-12-15-37(16-13-34)48-45(56)36(21-22-47)26-42(53)33-10-6-32(7-11-33)25-41(52)29(3)23-31-8-17-38(51)18-9-31/h5-20,23-24,36,51,54H,21,25-26H2,1-4H3,(H,48,56)(H,49,55)(H,50,57)/b29-23+
InChIKeyDJEKZTUDKCESGF-BYNJWEBRSA-N
MW762.86 g/mol
LogP8.48
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]-N-(3-hydroxy-2,4-dimethylphenyl)-3-methylbenzamide

4-[[4-[[2-(cyanomethyl)-4-[4-[(E)-4-(4-hydroxyphenyl)-3-methyl-2-oxobut-3-enyl]phenyl]-4-oxobutanoyl]amino]benzoyl]amino]-N-(3-hydroxy-2,4-dimethylphenyl)-3-methylbenzamide (PubChem CID 157076580) has the molecular formula C46H42N4O7 and a molecular weight of 762.86 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]-N-(3-hydroxy-2,4-dimethylphenyl)-3-methylbenzamide.

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]-N-(3-hydroxy-2,4-dimethylphenyl)-3-methylbenzamide
PubChem CID157076580
Molecular FormulaC46H42N4O7
Molecular Weight762.86 g/mol
Exact Mass762.31
IUPAC Name4-[[4-[[2-(cyanomethyl)-4-[4-[(E)-4-(4-hydroxyphenyl)-3-methyl-2-oxobut-3-enyl]phenyl]-4-oxobutanoyl]amino]benzoyl]amino]-N-(3-hydroxy-2,4-dimethylphenyl)-3-methylbenzamide
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)c4C)cc3C)cc2)cc1
InChIInChI=1S/C46H42N4O7/c1-27-5-19-40(30(4)43(27)54)50-46(57)35-14-20-39(28(2)24-35)49-44(55)34-12-15-37(16-13-34)48-45(56)36(21-22-47)26-42(53)33-10-6-32(7-11-33)25-41(52)29(3)23-31-8-17-38(51)18-9-31/h5-20,23-24,36,51,54H,21,25-26H2,1-4H3,(H,48,56)(H,49,55)(H,50,57)/b29-23+
InChIKeyDJEKZTUDKCESGF-BYNJWEBRSA-N
XLogP8.48
TPSA185.69 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.86
LogP ≤ 58.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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]-N-(3-hydroxy-2,4-dimethylphenyl)-3-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]-N-(3-hydroxy-2,4-dimethylphenyl)-3-methylbenzamide?
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]-N-(3-hydroxy-2,4-dimethylphenyl)-3-methylbenzamide (CID 157076580) is 4-[[4-[[2-(cyanomethyl)-4-[4-[(E)-4-(4-hydroxyphenyl)-3-methyl-2-oxobut-3-enyl]phenyl]-4-oxobutanoyl]amino]benzoyl]amino]-N-(3-hydroxy-2,4-dimethylphenyl)-3-methylbenzamide.
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]-N-(3-hydroxy-2,4-dimethylphenyl)-3-methylbenzamide?
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]-N-(3-hydroxy-2,4-dimethylphenyl)-3-methylbenzamide 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)c4C)cc3C)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]-N-(3-hydroxy-2,4-dimethylphenyl)-3-methylbenzamide?
The InChIKey is DJEKZTUDKCESGF-BYNJWEBRSA-N. The full InChI is InChI=1S/C46H42N4O7/c1-27-5-19-40(30(4)43(27)54)50-46(57)35-14-20-39(28(2)24-35)49-44(55)34-12-15-37(16-13-34)48-45(56)36(21-22-47)26-42(53)33-10-6-32(7-11-33)25-41(52)29(3)23-31-8-17-38(51)18-9-31/h5-20,23-24,36,51,54H,21,25-26H2,1-4H3,(H,48,56)(H,49,55)(H,50,57)/b29-23+.
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]-N-(3-hydroxy-2,4-dimethylphenyl)-3-methylbenzamide?
4-[[4-[[2-(cyanomethyl)-4-[4-[(E)-4-(4-hydroxyphenyl)-3-methyl-2-oxobut-3-enyl]phenyl]-4-oxobutanoyl]amino]benzoyl]amino]-N-(3-hydroxy-2,4-dimethylphenyl)-3-methylbenzamide has a molecular weight of 762.86 g/mol, XLogP of 8.48, 14 rotatable bonds, 5 hydrogen bond donors, and 8 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]-N-(3-hydroxy-2,4-dimethylphenyl)-3-methylbenzamide is sourced from PubChem (CID 157076580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).