3-[4-[2-[4-cyclohexylbutyl-[(2,4,5-trimethylphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid

C33H48N2O5 — CID 22234023

About 3-[4-[2-[4-cyclohexylbutyl-[(2,4,5-trimethylphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid

3-[4-[2-[4-cyclohexylbutyl-[(2,4,5-trimethylphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22234023) has the molecular formula C33H48N2O5 and a molecular weight of 552.76 g/mol. Its IUPAC name is 3-[4-[2-[4-cyclohexylbutyl-[(2,4,5-trimethylphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[4-cyclohexylbutyl-[(2,4,5-trimethylphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• PubChem CID: 22234023
• Molecular Formula: C33H48N2O5
• Molecular Weight: 552.76 g/mol
• Exact Mass: 552.36
• IUPAC Name: 3-[4-[2-[4-cyclohexylbutyl-[(2,4,5-trimethylphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• SMILES: CCOC(Cc1ccc(OCCN(CCCCC2CCCCC2)C(=O)Nc2cc(C)c(C)cc2C)cc1)C(=O)O
• InChI: InChI=1S/C33H48N2O5/c1-5-39-31(32(36)37)23-28-14-16-29(17-15-28)40-20-19-35(18-10-9-13-27-11-7-6-8-12-27)33(38)34-30-22-25(3)24(2)21-26(30)4/h14-17,21-22,27,31H,5-13,18-20,23H2,1-4H3,(H,34,38)(H,36,37)
• InChIKey: YATGRKOIRISBFL-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.76
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[4-cyclohexylbutyl-[(2,4,5-trimethylphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The IUPAC name of 3-[4-[2-[4-cyclohexylbutyl-[(2,4,5-trimethylphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22234023) is 3-[4-[2-[4-cyclohexylbutyl-[(2,4,5-trimethylphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

What is the SMILES notation for 3-[4-[2-[4-cyclohexylbutyl-[(2,4,5-trimethylphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The canonical SMILES for 3-[4-[2-[4-cyclohexylbutyl-[(2,4,5-trimethylphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OCCN(CCCCC2CCCCC2)C(=O)Nc2cc(C)c(C)cc2C)cc1)C(=O)O.

What is the InChIKey of 3-[4-[2-[4-cyclohexylbutyl-[(2,4,5-trimethylphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The InChIKey is YATGRKOIRISBFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48N2O5/c1-5-39-31(32(36)37)23-28-14-16-29(17-15-28)40-20-19-35(18-10-9-13-27-11-7-6-8-12-27)33(38)34-30-22-25(3)24(2)21-26(30)4/h14-17,21-22,27,31H,5-13,18-20,23H2,1-4H3,(H,34,38)(H,36,37).

What are the key properties of 3-[4-[2-[4-cyclohexylbutyl-[(2,4,5-trimethylphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

3-[4-[2-[4-cyclohexylbutyl-[(2,4,5-trimethylphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 552.76 g/mol, XLogP of 7.31, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[4-cyclohexylbutyl-[(2,4,5-trimethylphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22234023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).