2-[[4-(dodecylcarbamoyl)phenyl]methyl-(2-phenyl-1-thiophen-3-ylethyl)amino]-2-oxoacetic acid

C34H44N2O4S — CID 90874357

About 2-[[4-(dodecylcarbamoyl)phenyl]methyl-(2-phenyl-1-thiophen-3-ylethyl)amino]-2-oxoacetic acid

2-[[4-(dodecylcarbamoyl)phenyl]methyl-(2-phenyl-1-thiophen-3-ylethyl)amino]-2-oxoacetic acid (PubChem CID 90874357) has the molecular formula C34H44N2O4S and a molecular weight of 576.80 g/mol. Its IUPAC name is 2-[[4-(dodecylcarbamoyl)phenyl]methyl-(2-phenyl-1-thiophen-3-ylethyl)amino]-2-oxoacetic acid.

Molecular Properties

• Compound Name: 2-[[4-(dodecylcarbamoyl)phenyl]methyl-(2-phenyl-1-thiophen-3-ylethyl)amino]-2-oxoacetic acid
• PubChem CID: 90874357
• Molecular Formula: C34H44N2O4S
• Molecular Weight: 576.80 g/mol
• Exact Mass: 576.30
• IUPAC Name: 2-[[4-(dodecylcarbamoyl)phenyl]methyl-(2-phenyl-1-thiophen-3-ylethyl)amino]-2-oxoacetic acid
• SMILES: CCCCCCCCCCCCNC(=O)c1ccc(CN(C(=O)C(=O)O)C(Cc2ccccc2)c2ccsc2)cc1
• InChI: InChI=1S/C34H44N2O4S/c1-2-3-4-5-6-7-8-9-10-14-22-35-32(37)29-19-17-28(18-20-29)25-36(33(38)34(39)40)31(30-21-23-41-26-30)24-27-15-12-11-13-16-27/h11-13,15-21,23,26,31H,2-10,14,22,24-25H2,1H3,(H,35,37)(H,39,40)
• InChIKey: ODSSJMMMXRHOTE-UHFFFAOYSA-N
• XLogP: 7.80
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 18
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.80
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(dodecylcarbamoyl)phenyl]methyl-(2-phenyl-1-thiophen-3-ylethyl)amino]-2-oxoacetic acid?

The IUPAC name of 2-[[4-(dodecylcarbamoyl)phenyl]methyl-(2-phenyl-1-thiophen-3-ylethyl)amino]-2-oxoacetic acid (CID 90874357) is 2-[[4-(dodecylcarbamoyl)phenyl]methyl-(2-phenyl-1-thiophen-3-ylethyl)amino]-2-oxoacetic acid.

What is the SMILES notation for 2-[[4-(dodecylcarbamoyl)phenyl]methyl-(2-phenyl-1-thiophen-3-ylethyl)amino]-2-oxoacetic acid?

The canonical SMILES for 2-[[4-(dodecylcarbamoyl)phenyl]methyl-(2-phenyl-1-thiophen-3-ylethyl)amino]-2-oxoacetic acid is CCCCCCCCCCCCNC(=O)c1ccc(CN(C(=O)C(=O)O)C(Cc2ccccc2)c2ccsc2)cc1.

What is the InChIKey of 2-[[4-(dodecylcarbamoyl)phenyl]methyl-(2-phenyl-1-thiophen-3-ylethyl)amino]-2-oxoacetic acid?

The InChIKey is ODSSJMMMXRHOTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N2O4S/c1-2-3-4-5-6-7-8-9-10-14-22-35-32(37)29-19-17-28(18-20-29)25-36(33(38)34(39)40)31(30-21-23-41-26-30)24-27-15-12-11-13-16-27/h11-13,15-21,23,26,31H,2-10,14,22,24-25H2,1H3,(H,35,37)(H,39,40).

What are the key properties of 2-[[4-(dodecylcarbamoyl)phenyl]methyl-(2-phenyl-1-thiophen-3-ylethyl)amino]-2-oxoacetic acid?

2-[[4-(dodecylcarbamoyl)phenyl]methyl-(2-phenyl-1-thiophen-3-ylethyl)amino]-2-oxoacetic acid has a molecular weight of 576.80 g/mol, XLogP of 7.80, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(dodecylcarbamoyl)phenyl]methyl-(2-phenyl-1-thiophen-3-ylethyl)amino]-2-oxoacetic acid is sourced from PubChem (CID 90874357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).