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-2,4-dimethylphenyl)benzamide

C45H40N4O8 — CID 157076577

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-2,4-dimethylphenyl)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)c4C)c(O)c3)cc2)cc1
InChIInChI=1S/C45H40N4O8/c1-26-4-19-38(28(3)42(26)54)49-45(57)37-18-15-35(25-41(37)53)48-43(55)32-11-13-34(14-12-32)47-44(56)33(20-21-46)24-40(52)31-9-5-30(6-10-31)23-39(51)27(2)22-29-7-16-36(50)17-8-29/h4-19,22,25,33,50,53-54H,20,23-24H2,1-3H3,(H,47,56)(H,48,55)(H,49,57)/b27-22+
InChIKeyGBSOHSKHDFRJDJ-HPNDGRJYSA-N
MW764.84 g/mol
LogP7.88
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-2,4-dimethylphenyl)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-2,4-dimethylphenyl)benzamide (PubChem CID 157076577) has the molecular formula C45H40N4O8 and a molecular weight of 764.84 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-2,4-dimethylphenyl)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-2,4-dimethylphenyl)benzamide
PubChem CID157076577
Molecular FormulaC45H40N4O8
Molecular Weight764.84 g/mol
Exact Mass764.28
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-2,4-dimethylphenyl)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)c4C)c(O)c3)cc2)cc1
InChIInChI=1S/C45H40N4O8/c1-26-4-19-38(28(3)42(26)54)49-45(57)37-18-15-35(25-41(37)53)48-43(55)32-11-13-34(14-12-32)47-44(56)33(20-21-46)24-40(52)31-9-5-30(6-10-31)23-39(51)27(2)22-29-7-16-36(50)17-8-29/h4-19,22,25,33,50,53-54H,20,23-24H2,1-3H3,(H,47,56)(H,48,55)(H,49,57)/b27-22+
InChIKeyGBSOHSKHDFRJDJ-HPNDGRJYSA-N
XLogP7.88
TPSA205.92 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500764.84
LogP ≤ 57.88
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-2,4-dimethylphenyl)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-2,4-dimethylphenyl)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-2,4-dimethylphenyl)benzamide (CID 157076577) 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-2,4-dimethylphenyl)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-2,4-dimethylphenyl)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-2,4-dimethylphenyl)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)c4C)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-2,4-dimethylphenyl)benzamide?
The InChIKey is GBSOHSKHDFRJDJ-HPNDGRJYSA-N. The full InChI is InChI=1S/C45H40N4O8/c1-26-4-19-38(28(3)42(26)54)49-45(57)37-18-15-35(25-41(37)53)48-43(55)32-11-13-34(14-12-32)47-44(56)33(20-21-46)24-40(52)31-9-5-30(6-10-31)23-39(51)27(2)22-29-7-16-36(50)17-8-29/h4-19,22,25,33,50,53-54H,20,23-24H2,1-3H3,(H,47,56)(H,48,55)(H,49,57)/b27-22+.
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-2,4-dimethylphenyl)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-2,4-dimethylphenyl)benzamide has a molecular weight of 764.84 g/mol, XLogP of 7.88, 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-2,4-dimethylphenyl)benzamide is sourced from PubChem (CID 157076577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).