2-[[4-[[2-cyclohexylethyl(furan-2-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

C33H42N2O4S — CID 20699183

About 2-[[4-[[2-cyclohexylethyl(furan-2-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

2-[[4-[[2-cyclohexylethyl(furan-2-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 20699183) has the molecular formula C33H42N2O4S and a molecular weight of 562.78 g/mol. Its IUPAC name is 2-[[4-[[2-cyclohexylethyl(furan-2-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[4-[[2-cyclohexylethyl(furan-2-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
• PubChem CID: 20699183
• Molecular Formula: C33H42N2O4S
• Molecular Weight: 562.78 g/mol
• Exact Mass: 562.29
• IUPAC Name: 2-[[4-[[2-cyclohexylethyl(furan-2-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
• SMILES: CSCCC(NC(=O)c1ccc(CN(CCC2CCCCC2)Cc2ccco2)cc1-c1ccccc1C)C(=O)O
• InChI: InChI=1S/C33H42N2O4S/c1-24-9-6-7-13-28(24)30-21-26(14-15-29(30)32(36)34-31(33(37)38)17-20-40-2)22-35(23-27-12-8-19-39-27)18-16-25-10-4-3-5-11-25/h6-9,12-15,19,21,25,31H,3-5,10-11,16-18,20,22-23H2,1-2H3,(H,34,36)(H,37,38)
• InChIKey: WWOKHJFYWOMTST-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 82.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.78
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[2-cyclohexylethyl(furan-2-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?

The IUPAC name of 2-[[4-[[2-cyclohexylethyl(furan-2-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 20699183) is 2-[[4-[[2-cyclohexylethyl(furan-2-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.

What is the SMILES notation for 2-[[4-[[2-cyclohexylethyl(furan-2-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?

The canonical SMILES for 2-[[4-[[2-cyclohexylethyl(furan-2-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)c1ccc(CN(CCC2CCCCC2)Cc2ccco2)cc1-c1ccccc1C)C(=O)O.

What is the InChIKey of 2-[[4-[[2-cyclohexylethyl(furan-2-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?

The InChIKey is WWOKHJFYWOMTST-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N2O4S/c1-24-9-6-7-13-28(24)30-21-26(14-15-29(30)32(36)34-31(33(37)38)17-20-40-2)22-35(23-27-12-8-19-39-27)18-16-25-10-4-3-5-11-25/h6-9,12-15,19,21,25,31H,3-5,10-11,16-18,20,22-23H2,1-2H3,(H,34,36)(H,37,38).

What are the key properties of 2-[[4-[[2-cyclohexylethyl(furan-2-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?

2-[[4-[[2-cyclohexylethyl(furan-2-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 562.78 g/mol, XLogP of 7.16, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[2-cyclohexylethyl(furan-2-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 20699183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).