4-[[4-[[4-(4-aminophenyl)-4-oxobutanoyl]amino]benzoyl]amino]-N-(2,4-dimethyl-3-prop-2-enoxyphenyl)-3-methyl-2-prop-2-enoxybenzamide

C39H40N4O6 — CID 161109545

About 4-[[4-[[4-(4-aminophenyl)-4-oxobutanoyl]amino]benzoyl]amino]-N-(2,4-dimethyl-3-prop-2-enoxyphenyl)-3-methyl-2-prop-2-enoxybenzamide

4-[[4-[[4-(4-aminophenyl)-4-oxobutanoyl]amino]benzoyl]amino]-N-(2,4-dimethyl-3-prop-2-enoxyphenyl)-3-methyl-2-prop-2-enoxybenzamide (PubChem CID 161109545) has the molecular formula C39H40N4O6 and a molecular weight of 660.77 g/mol. Its IUPAC name is 4-[[4-[[4-(4-aminophenyl)-4-oxobutanoyl]amino]benzoyl]amino]-N-(2,4-dimethyl-3-prop-2-enoxyphenyl)-3-methyl-2-prop-2-enoxybenzamide.

Molecular Properties

• Compound Name: 4-[[4-[[4-(4-aminophenyl)-4-oxobutanoyl]amino]benzoyl]amino]-N-(2,4-dimethyl-3-prop-2-enoxyphenyl)-3-methyl-2-prop-2-enoxybenzamide
• PubChem CID: 161109545
• Molecular Formula: C39H40N4O6
• Molecular Weight: 660.77 g/mol
• Exact Mass: 660.29
• IUPAC Name: 4-[[4-[[4-(4-aminophenyl)-4-oxobutanoyl]amino]benzoyl]amino]-N-(2,4-dimethyl-3-prop-2-enoxyphenyl)-3-methyl-2-prop-2-enoxybenzamide
• SMILES: C=CCOc1c(C)ccc(NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)CCC(=O)c4ccc(N)cc4)cc3)c(C)c2OCC=C)c1C
• InChI: InChI=1S/C39H40N4O6/c1-6-22-48-36-24(3)8-18-32(25(36)4)43-39(47)31-17-19-33(26(5)37(31)49-23-7-2)42-38(46)28-11-15-30(16-12-28)41-35(45)21-20-34(44)27-9-13-29(40)14-10-27/h6-19H,1-2,20-23,40H2,3-5H3,(H,41,45)(H,42,46)(H,43,47)
• InChIKey: HIKILCFCZVQJOT-UHFFFAOYSA-N
• XLogP: 7.43
• TPSA: 148.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.77
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[4-(4-aminophenyl)-4-oxobutanoyl]amino]benzoyl]amino]-N-(2,4-dimethyl-3-prop-2-enoxyphenyl)-3-methyl-2-prop-2-enoxybenzamide?

The IUPAC name of 4-[[4-[[4-(4-aminophenyl)-4-oxobutanoyl]amino]benzoyl]amino]-N-(2,4-dimethyl-3-prop-2-enoxyphenyl)-3-methyl-2-prop-2-enoxybenzamide (CID 161109545) is 4-[[4-[[4-(4-aminophenyl)-4-oxobutanoyl]amino]benzoyl]amino]-N-(2,4-dimethyl-3-prop-2-enoxyphenyl)-3-methyl-2-prop-2-enoxybenzamide.

What is the SMILES notation for 4-[[4-[[4-(4-aminophenyl)-4-oxobutanoyl]amino]benzoyl]amino]-N-(2,4-dimethyl-3-prop-2-enoxyphenyl)-3-methyl-2-prop-2-enoxybenzamide?

The canonical SMILES for 4-[[4-[[4-(4-aminophenyl)-4-oxobutanoyl]amino]benzoyl]amino]-N-(2,4-dimethyl-3-prop-2-enoxyphenyl)-3-methyl-2-prop-2-enoxybenzamide is C=CCOc1c(C)ccc(NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)CCC(=O)c4ccc(N)cc4)cc3)c(C)c2OCC=C)c1C.

What is the InChIKey of 4-[[4-[[4-(4-aminophenyl)-4-oxobutanoyl]amino]benzoyl]amino]-N-(2,4-dimethyl-3-prop-2-enoxyphenyl)-3-methyl-2-prop-2-enoxybenzamide?

The InChIKey is HIKILCFCZVQJOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40N4O6/c1-6-22-48-36-24(3)8-18-32(25(36)4)43-39(47)31-17-19-33(26(5)37(31)49-23-7-2)42-38(46)28-11-15-30(16-12-28)41-35(45)21-20-34(44)27-9-13-29(40)14-10-27/h6-19H,1-2,20-23,40H2,3-5H3,(H,41,45)(H,42,46)(H,43,47).

What are the key properties of 4-[[4-[[4-(4-aminophenyl)-4-oxobutanoyl]amino]benzoyl]amino]-N-(2,4-dimethyl-3-prop-2-enoxyphenyl)-3-methyl-2-prop-2-enoxybenzamide?

4-[[4-[[4-(4-aminophenyl)-4-oxobutanoyl]amino]benzoyl]amino]-N-(2,4-dimethyl-3-prop-2-enoxyphenyl)-3-methyl-2-prop-2-enoxybenzamide has a molecular weight of 660.77 g/mol, XLogP of 7.43, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[4-(4-aminophenyl)-4-oxobutanoyl]amino]benzoyl]amino]-N-(2,4-dimethyl-3-prop-2-enoxyphenyl)-3-methyl-2-prop-2-enoxybenzamide is sourced from PubChem (CID 161109545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).