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

C32H46N2O5 — CID 22232422

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

3-[4-[2-[3-cyclohexylpropyl-[(2,4,5-trimethylphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22232422) has the molecular formula C32H46N2O5 and a molecular weight of 538.73 g/mol. Its IUPAC name is 3-[4-[2-[3-cyclohexylpropyl-[(2,4,5-trimethylphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[3-cyclohexylpropyl-[(2,4,5-trimethylphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• PubChem CID: 22232422
• Molecular Formula: C32H46N2O5
• Molecular Weight: 538.73 g/mol
• Exact Mass: 538.34
• IUPAC Name: 3-[4-[2-[3-cyclohexylpropyl-[(2,4,5-trimethylphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• SMILES: CCOC(Cc1ccc(OCCN(CCCC2CCCCC2)C(=O)Nc2cc(C)c(C)cc2C)cc1)C(=O)O
• InChI: InChI=1S/C32H46N2O5/c1-5-38-30(31(35)36)22-27-13-15-28(16-14-27)39-19-18-34(17-9-12-26-10-7-6-8-11-26)32(37)33-29-21-24(3)23(2)20-25(29)4/h13-16,20-21,26,30H,5-12,17-19,22H2,1-4H3,(H,33,37)(H,35,36)
• InChIKey: HTWHACMTQAEMFA-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.73
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-[4-[2-[3-cyclohexylpropyl-[(2,4,5-trimethylphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22232422) is 3-[4-[2-[3-cyclohexylpropyl-[(2,4,5-trimethylphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

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

The canonical SMILES for 3-[4-[2-[3-cyclohexylpropyl-[(2,4,5-trimethylphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OCCN(CCCC2CCCCC2)C(=O)Nc2cc(C)c(C)cc2C)cc1)C(=O)O.

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

The InChIKey is HTWHACMTQAEMFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46N2O5/c1-5-38-30(31(35)36)22-27-13-15-28(16-14-27)39-19-18-34(17-9-12-26-10-7-6-8-11-26)32(37)33-29-21-24(3)23(2)20-25(29)4/h13-16,20-21,26,30H,5-12,17-19,22H2,1-4H3,(H,33,37)(H,35,36).

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

3-[4-[2-[3-cyclohexylpropyl-[(2,4,5-trimethylphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 538.73 g/mol, XLogP of 6.92, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[3-cyclohexylpropyl-[(2,4,5-trimethylphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22232422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).