2-[3-[1-[(2S)-1-(2-cyclohexyl-4-oxo-4-pyridin-2-ylbutanoyl)piperidine-2-carbonyl]oxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetic acid

C40H48N2O9 — CID 158011230

About 2-[3-[1-[(2S)-1-(2-cyclohexyl-4-oxo-4-pyridin-2-ylbutanoyl)piperidine-2-carbonyl]oxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetic acid

2-[3-[1-[(2S)-1-(2-cyclohexyl-4-oxo-4-pyridin-2-ylbutanoyl)piperidine-2-carbonyl]oxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetic acid (PubChem CID 158011230) has the molecular formula C40H48N2O9 and a molecular weight of 700.83 g/mol. Its IUPAC name is 2-[3-[1-[(2S)-1-(2-cyclohexyl-4-oxo-4-pyridin-2-ylbutanoyl)piperidine-2-carbonyl]oxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[1-[(2S)-1-(2-cyclohexyl-4-oxo-4-pyridin-2-ylbutanoyl)piperidine-2-carbonyl]oxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetic acid
• PubChem CID: 158011230
• Molecular Formula: C40H48N2O9
• Molecular Weight: 700.83 g/mol
• Exact Mass: 700.34
• IUPAC Name: 2-[3-[1-[(2S)-1-(2-cyclohexyl-4-oxo-4-pyridin-2-ylbutanoyl)piperidine-2-carbonyl]oxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetic acid
• SMILES: COc1ccc(CCC(OC(=O)[C@@H]2CCCCN2C(=O)C(CC(=O)c2ccccn2)C2CCCCC2)c2cccc(OCC(=O)O)c2)cc1OC
• InChI: InChI=1S/C40H48N2O9/c1-48-36-20-18-27(23-37(36)49-2)17-19-35(29-13-10-14-30(24-29)50-26-38(44)45)51-40(47)33-16-7-9-22-42(33)39(46)31(28-11-4-3-5-12-28)25-34(43)32-15-6-8-21-41-32/h6,8,10,13-15,18,20-21,23-24,28,31,33,35H,3-5,7,9,11-12,16-17,19,22,25-26H2,1-2H3,(H,44,45)/t31?,33-,35?/m0/s1
• InChIKey: FEXGUESMFACDHF-BCANNFAESA-N
• XLogP: 6.63
• TPSA: 141.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.83
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-[(2S)-1-(2-cyclohexyl-4-oxo-4-pyridin-2-ylbutanoyl)piperidine-2-carbonyl]oxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetic acid?

The IUPAC name of 2-[3-[1-[(2S)-1-(2-cyclohexyl-4-oxo-4-pyridin-2-ylbutanoyl)piperidine-2-carbonyl]oxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetic acid (CID 158011230) is 2-[3-[1-[(2S)-1-(2-cyclohexyl-4-oxo-4-pyridin-2-ylbutanoyl)piperidine-2-carbonyl]oxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetic acid.

What is the SMILES notation for 2-[3-[1-[(2S)-1-(2-cyclohexyl-4-oxo-4-pyridin-2-ylbutanoyl)piperidine-2-carbonyl]oxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetic acid?

The canonical SMILES for 2-[3-[1-[(2S)-1-(2-cyclohexyl-4-oxo-4-pyridin-2-ylbutanoyl)piperidine-2-carbonyl]oxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetic acid is COc1ccc(CCC(OC(=O)[C@@H]2CCCCN2C(=O)C(CC(=O)c2ccccn2)C2CCCCC2)c2cccc(OCC(=O)O)c2)cc1OC.

What is the InChIKey of 2-[3-[1-[(2S)-1-(2-cyclohexyl-4-oxo-4-pyridin-2-ylbutanoyl)piperidine-2-carbonyl]oxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetic acid?

The InChIKey is FEXGUESMFACDHF-BCANNFAESA-N. The full InChI is InChI=1S/C40H48N2O9/c1-48-36-20-18-27(23-37(36)49-2)17-19-35(29-13-10-14-30(24-29)50-26-38(44)45)51-40(47)33-16-7-9-22-42(33)39(46)31(28-11-4-3-5-12-28)25-34(43)32-15-6-8-21-41-32/h6,8,10,13-15,18,20-21,23-24,28,31,33,35H,3-5,7,9,11-12,16-17,19,22,25-26H2,1-2H3,(H,44,45)/t31?,33-,35?/m0/s1.

What are the key properties of 2-[3-[1-[(2S)-1-(2-cyclohexyl-4-oxo-4-pyridin-2-ylbutanoyl)piperidine-2-carbonyl]oxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetic acid?

2-[3-[1-[(2S)-1-(2-cyclohexyl-4-oxo-4-pyridin-2-ylbutanoyl)piperidine-2-carbonyl]oxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetic acid has a molecular weight of 700.83 g/mol, XLogP of 6.63, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[1-[(2S)-1-(2-cyclohexyl-4-oxo-4-pyridin-2-ylbutanoyl)piperidine-2-carbonyl]oxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetic acid is sourced from PubChem (CID 158011230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).