2-[1-benzothiophen-3-ylmethyl-[[4-(dodecylcarbamoyl)phenyl]methyl]amino]-2-oxoacetic acid

C31H40N2O4S — CID 67185444

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

2-[1-benzothiophen-3-ylmethyl-[[4-(dodecylcarbamoyl)phenyl]methyl]amino]-2-oxoacetic acid (PubChem CID 67185444) has the molecular formula C31H40N2O4S and a molecular weight of 536.74 g/mol. Its IUPAC name is 2-[1-benzothiophen-3-ylmethyl-[[4-(dodecylcarbamoyl)phenyl]methyl]amino]-2-oxoacetic acid.

Molecular Properties

• Compound Name: 2-[1-benzothiophen-3-ylmethyl-[[4-(dodecylcarbamoyl)phenyl]methyl]amino]-2-oxoacetic acid
• PubChem CID: 67185444
• Molecular Formula: C31H40N2O4S
• Molecular Weight: 536.74 g/mol
• Exact Mass: 536.27
• IUPAC Name: 2-[1-benzothiophen-3-ylmethyl-[[4-(dodecylcarbamoyl)phenyl]methyl]amino]-2-oxoacetic acid
• SMILES: CCCCCCCCCCCCNC(=O)c1ccc(CN(Cc2csc3ccccc23)C(=O)C(=O)O)cc1
• InChI: InChI=1S/C31H40N2O4S/c1-2-3-4-5-6-7-8-9-10-13-20-32-29(34)25-18-16-24(17-19-25)21-33(30(35)31(36)37)22-26-23-38-28-15-12-11-14-27(26)28/h11-12,14-19,23H,2-10,13,20-22H2,1H3,(H,32,34)(H,36,37)
• InChIKey: VSLBCDJJVXUQPY-UHFFFAOYSA-N
• XLogP: 7.17
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.74
LogP ≤ 5	7.17
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-[1-benzothiophen-3-ylmethyl-[[4-(dodecylcarbamoyl)phenyl]methyl]amino]-2-oxoacetic acid?

The IUPAC name of 2-[1-benzothiophen-3-ylmethyl-[[4-(dodecylcarbamoyl)phenyl]methyl]amino]-2-oxoacetic acid (CID 67185444) is 2-[1-benzothiophen-3-ylmethyl-[[4-(dodecylcarbamoyl)phenyl]methyl]amino]-2-oxoacetic acid.

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

The canonical SMILES for 2-[1-benzothiophen-3-ylmethyl-[[4-(dodecylcarbamoyl)phenyl]methyl]amino]-2-oxoacetic acid is CCCCCCCCCCCCNC(=O)c1ccc(CN(Cc2csc3ccccc23)C(=O)C(=O)O)cc1.

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

The InChIKey is VSLBCDJJVXUQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N2O4S/c1-2-3-4-5-6-7-8-9-10-13-20-32-29(34)25-18-16-24(17-19-25)21-33(30(35)31(36)37)22-26-23-38-28-15-12-11-14-27(26)28/h11-12,14-19,23H,2-10,13,20-22H2,1H3,(H,32,34)(H,36,37).

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

2-[1-benzothiophen-3-ylmethyl-[[4-(dodecylcarbamoyl)phenyl]methyl]amino]-2-oxoacetic acid has a molecular weight of 536.74 g/mol, XLogP of 7.17, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-benzothiophen-3-ylmethyl-[[4-(dodecylcarbamoyl)phenyl]methyl]amino]-2-oxoacetic acid is sourced from PubChem (CID 67185444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).