2-[[4-[3-cyclohexylpropoxy(pyridazin-4-yl)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

C33H41N3O4S — CID 70226433

About 2-[[4-[3-cyclohexylpropoxy(pyridazin-4-yl)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

2-[[4-[3-cyclohexylpropoxy(pyridazin-4-yl)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 70226433) has the molecular formula C33H41N3O4S and a molecular weight of 575.78 g/mol. Its IUPAC name is 2-[[4-[3-cyclohexylpropoxy(pyridazin-4-yl)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[4-[3-cyclohexylpropoxy(pyridazin-4-yl)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
• PubChem CID: 70226433
• Molecular Formula: C33H41N3O4S
• Molecular Weight: 575.78 g/mol
• Exact Mass: 575.28
• IUPAC Name: 2-[[4-[3-cyclohexylpropoxy(pyridazin-4-yl)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
• SMILES: CSCCC(NC(=O)c1ccc(C(OCCCC2CCCCC2)c2ccnnc2)cc1-c1ccccc1C)C(=O)O
• InChI: InChI=1S/C33H41N3O4S/c1-23-9-6-7-13-27(23)29-21-25(14-15-28(29)32(37)36-30(33(38)39)17-20-41-2)31(26-16-18-34-35-22-26)40-19-8-12-24-10-4-3-5-11-24/h6-7,9,13-16,18,21-22,24,30-31H,3-5,8,10-12,17,19-20H2,1-2H3,(H,36,37)(H,38,39)
• InChIKey: CSFLAOPOMIBSOD-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 101.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.78
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-cyclohexylpropoxy(pyridazin-4-yl)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?

The IUPAC name of 2-[[4-[3-cyclohexylpropoxy(pyridazin-4-yl)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 70226433) is 2-[[4-[3-cyclohexylpropoxy(pyridazin-4-yl)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.

What is the SMILES notation for 2-[[4-[3-cyclohexylpropoxy(pyridazin-4-yl)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?

The canonical SMILES for 2-[[4-[3-cyclohexylpropoxy(pyridazin-4-yl)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)c1ccc(C(OCCCC2CCCCC2)c2ccnnc2)cc1-c1ccccc1C)C(=O)O.

What is the InChIKey of 2-[[4-[3-cyclohexylpropoxy(pyridazin-4-yl)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?

The InChIKey is CSFLAOPOMIBSOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N3O4S/c1-23-9-6-7-13-27(23)29-21-25(14-15-28(29)32(37)36-30(33(38)39)17-20-41-2)31(26-16-18-34-35-22-26)40-19-8-12-24-10-4-3-5-11-24/h6-7,9,13-16,18,21-22,24,30-31H,3-5,8,10-12,17,19-20H2,1-2H3,(H,36,37)(H,38,39).

What are the key properties of 2-[[4-[3-cyclohexylpropoxy(pyridazin-4-yl)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?

2-[[4-[3-cyclohexylpropoxy(pyridazin-4-yl)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 575.78 g/mol, XLogP of 6.85, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[3-cyclohexylpropoxy(pyridazin-4-yl)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 70226433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).