4-[[4-[[2-(cyanomethyl)-4-[4-[2-(4-fluorophenyl)-2-oxoethyl]phenyl]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-N-(3-hydroxy-2,4-dimethylphenyl)-3-methylbenzamide

C43H37FN4O7 — CID 159457273

About 4-[[4-[[2-(cyanomethyl)-4-[4-[2-(4-fluorophenyl)-2-oxoethyl]phenyl]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-N-(3-hydroxy-2,4-dimethylphenyl)-3-methylbenzamide

4-[[4-[[2-(cyanomethyl)-4-[4-[2-(4-fluorophenyl)-2-oxoethyl]phenyl]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-N-(3-hydroxy-2,4-dimethylphenyl)-3-methylbenzamide (PubChem CID 159457273) has the molecular formula C43H37FN4O7 and a molecular weight of 740.79 g/mol. Its IUPAC name is 4-[[4-[[2-(cyanomethyl)-4-[4-[2-(4-fluorophenyl)-2-oxoethyl]phenyl]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-N-(3-hydroxy-2,4-dimethylphenyl)-3-methylbenzamide.

Molecular Properties

• Compound Name: 4-[[4-[[2-(cyanomethyl)-4-[4-[2-(4-fluorophenyl)-2-oxoethyl]phenyl]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-N-(3-hydroxy-2,4-dimethylphenyl)-3-methylbenzamide
• PubChem CID: 159457273
• Molecular Formula: C43H37FN4O7
• Molecular Weight: 740.79 g/mol
• Exact Mass: 740.26
• IUPAC Name: 4-[[4-[[2-(cyanomethyl)-4-[4-[2-(4-fluorophenyl)-2-oxoethyl]phenyl]-4-oxobutanoyl]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)c5ccc(F)cc5)cc4)cc3)c(C)c2O)c(C)c1O
• InChI: InChI=1S/C43H37FN4O7/c1-24-4-18-35(25(2)39(24)51)48-43(55)34-17-19-36(26(3)40(34)52)47-41(53)30-11-15-33(16-12-30)46-42(54)31(20-21-45)23-38(50)28-7-5-27(6-8-28)22-37(49)29-9-13-32(44)14-10-29/h4-19,31,51-52H,20,22-23H2,1-3H3,(H,46,54)(H,47,53)(H,48,55)
• InChIKey: IEZMPWMCEWEIST-UHFFFAOYSA-N
• XLogP: 7.83
• TPSA: 185.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.79
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[2-(cyanomethyl)-4-[4-[2-(4-fluorophenyl)-2-oxoethyl]phenyl]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-N-(3-hydroxy-2,4-dimethylphenyl)-3-methylbenzamide?

The IUPAC name of 4-[[4-[[2-(cyanomethyl)-4-[4-[2-(4-fluorophenyl)-2-oxoethyl]phenyl]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-N-(3-hydroxy-2,4-dimethylphenyl)-3-methylbenzamide (CID 159457273) is 4-[[4-[[2-(cyanomethyl)-4-[4-[2-(4-fluorophenyl)-2-oxoethyl]phenyl]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-N-(3-hydroxy-2,4-dimethylphenyl)-3-methylbenzamide.

What is the SMILES notation for 4-[[4-[[2-(cyanomethyl)-4-[4-[2-(4-fluorophenyl)-2-oxoethyl]phenyl]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-N-(3-hydroxy-2,4-dimethylphenyl)-3-methylbenzamide?

The canonical SMILES for 4-[[4-[[2-(cyanomethyl)-4-[4-[2-(4-fluorophenyl)-2-oxoethyl]phenyl]-4-oxobutanoyl]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)c5ccc(F)cc5)cc4)cc3)c(C)c2O)c(C)c1O.

What is the InChIKey of 4-[[4-[[2-(cyanomethyl)-4-[4-[2-(4-fluorophenyl)-2-oxoethyl]phenyl]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-N-(3-hydroxy-2,4-dimethylphenyl)-3-methylbenzamide?

The InChIKey is IEZMPWMCEWEIST-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H37FN4O7/c1-24-4-18-35(25(2)39(24)51)48-43(55)34-17-19-36(26(3)40(34)52)47-41(53)30-11-15-33(16-12-30)46-42(54)31(20-21-45)23-38(50)28-7-5-27(6-8-28)22-37(49)29-9-13-32(44)14-10-29/h4-19,31,51-52H,20,22-23H2,1-3H3,(H,46,54)(H,47,53)(H,48,55).

What are the key properties of 4-[[4-[[2-(cyanomethyl)-4-[4-[2-(4-fluorophenyl)-2-oxoethyl]phenyl]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-N-(3-hydroxy-2,4-dimethylphenyl)-3-methylbenzamide?

4-[[4-[[2-(cyanomethyl)-4-[4-[2-(4-fluorophenyl)-2-oxoethyl]phenyl]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-N-(3-hydroxy-2,4-dimethylphenyl)-3-methylbenzamide has a molecular weight of 740.79 g/mol, XLogP of 7.83, 13 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-[2-(4-fluorophenyl)-2-oxoethyl]phenyl]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-N-(3-hydroxy-2,4-dimethylphenyl)-3-methylbenzamide is sourced from PubChem (CID 159457273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).