4-[[4-[[2-(cyanomethyl)-4-oxo-4-[4-(2-oxo-2-pyrimidin-5-ylethyl)phenyl]butanoyl]amino]benzoyl]amino]-2-hydroxy-N-(3-hydroxy-2,4-dimethylphenyl)-3-methylbenzamide

C41H36N6O7 — CID 160512856

About 4-[[4-[[2-(cyanomethyl)-4-oxo-4-[4-(2-oxo-2-pyrimidin-5-ylethyl)phenyl]butanoyl]amino]benzoyl]amino]-2-hydroxy-N-(3-hydroxy-2,4-dimethylphenyl)-3-methylbenzamide

4-[[4-[[2-(cyanomethyl)-4-oxo-4-[4-(2-oxo-2-pyrimidin-5-ylethyl)phenyl]butanoyl]amino]benzoyl]amino]-2-hydroxy-N-(3-hydroxy-2,4-dimethylphenyl)-3-methylbenzamide (PubChem CID 160512856) has the molecular formula C41H36N6O7 and a molecular weight of 724.77 g/mol. Its IUPAC name is 4-[[4-[[2-(cyanomethyl)-4-oxo-4-[4-(2-oxo-2-pyrimidin-5-ylethyl)phenyl]butanoyl]amino]benzoyl]amino]-2-hydroxy-N-(3-hydroxy-2,4-dimethylphenyl)-3-methylbenzamide.

Molecular Properties

• Compound Name: 4-[[4-[[2-(cyanomethyl)-4-oxo-4-[4-(2-oxo-2-pyrimidin-5-ylethyl)phenyl]butanoyl]amino]benzoyl]amino]-2-hydroxy-N-(3-hydroxy-2,4-dimethylphenyl)-3-methylbenzamide
• PubChem CID: 160512856
• Molecular Formula: C41H36N6O7
• Molecular Weight: 724.77 g/mol
• Exact Mass: 724.26
• IUPAC Name: 4-[[4-[[2-(cyanomethyl)-4-oxo-4-[4-(2-oxo-2-pyrimidin-5-ylethyl)phenyl]butanoyl]amino]benzoyl]amino]-2-hydroxy-N-(3-hydroxy-2,4-dimethylphenyl)-3-methylbenzamide
• SMILES: Cc1ccc(NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)C(CC#N)CC(=O)c4ccc(CC(=O)c5cncnc5)cc4)cc3)c(C)c2O)c(C)c1O
• InChI: InChI=1S/C41H36N6O7/c1-23-4-14-33(24(2)37(23)50)47-41(54)32-13-15-34(25(3)38(32)51)46-39(52)28-9-11-31(12-10-28)45-40(53)29(16-17-42)19-36(49)27-7-5-26(6-8-27)18-35(48)30-20-43-22-44-21-30/h4-15,20-22,29,50-51H,16,18-19H2,1-3H3,(H,45,53)(H,46,52)(H,47,54)
• InChIKey: YOSAYAPGAJWZAB-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 211.47 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.77
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[2-(cyanomethyl)-4-oxo-4-[4-(2-oxo-2-pyrimidin-5-ylethyl)phenyl]butanoyl]amino]benzoyl]amino]-2-hydroxy-N-(3-hydroxy-2,4-dimethylphenyl)-3-methylbenzamide?

The IUPAC name of 4-[[4-[[2-(cyanomethyl)-4-oxo-4-[4-(2-oxo-2-pyrimidin-5-ylethyl)phenyl]butanoyl]amino]benzoyl]amino]-2-hydroxy-N-(3-hydroxy-2,4-dimethylphenyl)-3-methylbenzamide (CID 160512856) is 4-[[4-[[2-(cyanomethyl)-4-oxo-4-[4-(2-oxo-2-pyrimidin-5-ylethyl)phenyl]butanoyl]amino]benzoyl]amino]-2-hydroxy-N-(3-hydroxy-2,4-dimethylphenyl)-3-methylbenzamide.

What is the SMILES notation for 4-[[4-[[2-(cyanomethyl)-4-oxo-4-[4-(2-oxo-2-pyrimidin-5-ylethyl)phenyl]butanoyl]amino]benzoyl]amino]-2-hydroxy-N-(3-hydroxy-2,4-dimethylphenyl)-3-methylbenzamide?

The canonical SMILES for 4-[[4-[[2-(cyanomethyl)-4-oxo-4-[4-(2-oxo-2-pyrimidin-5-ylethyl)phenyl]butanoyl]amino]benzoyl]amino]-2-hydroxy-N-(3-hydroxy-2,4-dimethylphenyl)-3-methylbenzamide is Cc1ccc(NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)C(CC#N)CC(=O)c4ccc(CC(=O)c5cncnc5)cc4)cc3)c(C)c2O)c(C)c1O.

What is the InChIKey of 4-[[4-[[2-(cyanomethyl)-4-oxo-4-[4-(2-oxo-2-pyrimidin-5-ylethyl)phenyl]butanoyl]amino]benzoyl]amino]-2-hydroxy-N-(3-hydroxy-2,4-dimethylphenyl)-3-methylbenzamide?

The InChIKey is YOSAYAPGAJWZAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H36N6O7/c1-23-4-14-33(24(2)37(23)50)47-41(54)32-13-15-34(25(3)38(32)51)46-39(52)28-9-11-31(12-10-28)45-40(53)29(16-17-42)19-36(49)27-7-5-26(6-8-27)18-35(48)30-20-43-22-44-21-30/h4-15,20-22,29,50-51H,16,18-19H2,1-3H3,(H,45,53)(H,46,52)(H,47,54).

What are the key properties of 4-[[4-[[2-(cyanomethyl)-4-oxo-4-[4-(2-oxo-2-pyrimidin-5-ylethyl)phenyl]butanoyl]amino]benzoyl]amino]-2-hydroxy-N-(3-hydroxy-2,4-dimethylphenyl)-3-methylbenzamide?

4-[[4-[[2-(cyanomethyl)-4-oxo-4-[4-(2-oxo-2-pyrimidin-5-ylethyl)phenyl]butanoyl]amino]benzoyl]amino]-2-hydroxy-N-(3-hydroxy-2,4-dimethylphenyl)-3-methylbenzamide has a molecular weight of 724.77 g/mol, XLogP of 6.48, 13 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[2-(cyanomethyl)-4-oxo-4-[4-(2-oxo-2-pyrimidin-5-ylethyl)phenyl]butanoyl]amino]benzoyl]amino]-2-hydroxy-N-(3-hydroxy-2,4-dimethylphenyl)-3-methylbenzamide is sourced from PubChem (CID 160512856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).