3-[4-[2-[2-cyclopentylethyl-[(2,4,6-trimethylphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid

C30H42N2O5 — CID 22229975

About 3-[4-[2-[2-cyclopentylethyl-[(2,4,6-trimethylphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid

3-[4-[2-[2-cyclopentylethyl-[(2,4,6-trimethylphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22229975) has the molecular formula C30H42N2O5 and a molecular weight of 510.68 g/mol. Its IUPAC name is 3-[4-[2-[2-cyclopentylethyl-[(2,4,6-trimethylphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[2-cyclopentylethyl-[(2,4,6-trimethylphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• PubChem CID: 22229975
• Molecular Formula: C30H42N2O5
• Molecular Weight: 510.68 g/mol
• Exact Mass: 510.31
• IUPAC Name: 3-[4-[2-[2-cyclopentylethyl-[(2,4,6-trimethylphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• SMILES: CCOC(Cc1ccc(OCCN(CCC2CCCC2)C(=O)Nc2c(C)cc(C)cc2C)cc1)C(=O)O
• InChI: InChI=1S/C30H42N2O5/c1-5-36-27(29(33)34)20-25-10-12-26(13-11-25)37-17-16-32(15-14-24-8-6-7-9-24)30(35)31-28-22(3)18-21(2)19-23(28)4/h10-13,18-19,24,27H,5-9,14-17,20H2,1-4H3,(H,31,35)(H,33,34)
• InChIKey: NKDPRUQUHBRGJH-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.68
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[2-cyclopentylethyl-[(2,4,6-trimethylphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The IUPAC name of 3-[4-[2-[2-cyclopentylethyl-[(2,4,6-trimethylphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22229975) is 3-[4-[2-[2-cyclopentylethyl-[(2,4,6-trimethylphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

What is the SMILES notation for 3-[4-[2-[2-cyclopentylethyl-[(2,4,6-trimethylphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The canonical SMILES for 3-[4-[2-[2-cyclopentylethyl-[(2,4,6-trimethylphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OCCN(CCC2CCCC2)C(=O)Nc2c(C)cc(C)cc2C)cc1)C(=O)O.

What is the InChIKey of 3-[4-[2-[2-cyclopentylethyl-[(2,4,6-trimethylphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The InChIKey is NKDPRUQUHBRGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N2O5/c1-5-36-27(29(33)34)20-25-10-12-26(13-11-25)37-17-16-32(15-14-24-8-6-7-9-24)30(35)31-28-22(3)18-21(2)19-23(28)4/h10-13,18-19,24,27H,5-9,14-17,20H2,1-4H3,(H,31,35)(H,33,34).

What are the key properties of 3-[4-[2-[2-cyclopentylethyl-[(2,4,6-trimethylphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

3-[4-[2-[2-cyclopentylethyl-[(2,4,6-trimethylphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 510.68 g/mol, XLogP of 6.14, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[2-cyclopentylethyl-[(2,4,6-trimethylphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22229975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).