3-cyclopropyl-3-[3-[[1-[2-[2,2-dimethylpropyl(methyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid

C32H44N2O5 — CID 121294251

About 3-cyclopropyl-3-[3-[[1-[2-[2,2-dimethylpropyl(methyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid

3-cyclopropyl-3-[3-[[1-[2-[2,2-dimethylpropyl(methyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid (PubChem CID 121294251) has the molecular formula C32H44N2O5 and a molecular weight of 536.71 g/mol. Its IUPAC name is 3-cyclopropyl-3-[3-[[1-[2-[2,2-dimethylpropyl(methyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-cyclopropyl-3-[3-[[1-[2-[2,2-dimethylpropyl(methyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
• PubChem CID: 121294251
• Molecular Formula: C32H44N2O5
• Molecular Weight: 536.71 g/mol
• Exact Mass: 536.33
• IUPAC Name: 3-cyclopropyl-3-[3-[[1-[2-[2,2-dimethylpropyl(methyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
• SMILES: COc1ccc(C(=O)N(C)CC(C)(C)C)c(N2CCC(COc3cccc(C(CC(=O)O)C4CC4)c3)CC2)c1
• InChI: InChI=1S/C32H44N2O5/c1-32(2,3)21-33(4)31(37)27-12-11-25(38-5)18-29(27)34-15-13-22(14-16-34)20-39-26-8-6-7-24(17-26)28(19-30(35)36)23-9-10-23/h6-8,11-12,17-18,22-23,28H,9-10,13-16,19-21H2,1-5H3,(H,35,36)
• InChIKey: PZBSKTSMJXOYBB-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.71
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-[3-[[1-[2-[2,2-dimethylpropyl(methyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid?

The IUPAC name of 3-cyclopropyl-3-[3-[[1-[2-[2,2-dimethylpropyl(methyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid (CID 121294251) is 3-cyclopropyl-3-[3-[[1-[2-[2,2-dimethylpropyl(methyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid.

What is the SMILES notation for 3-cyclopropyl-3-[3-[[1-[2-[2,2-dimethylpropyl(methyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid?

The canonical SMILES for 3-cyclopropyl-3-[3-[[1-[2-[2,2-dimethylpropyl(methyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid is COc1ccc(C(=O)N(C)CC(C)(C)C)c(N2CCC(COc3cccc(C(CC(=O)O)C4CC4)c3)CC2)c1.

What is the InChIKey of 3-cyclopropyl-3-[3-[[1-[2-[2,2-dimethylpropyl(methyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid?

The InChIKey is PZBSKTSMJXOYBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N2O5/c1-32(2,3)21-33(4)31(37)27-12-11-25(38-5)18-29(27)34-15-13-22(14-16-34)20-39-26-8-6-7-24(17-26)28(19-30(35)36)23-9-10-23/h6-8,11-12,17-18,22-23,28H,9-10,13-16,19-21H2,1-5H3,(H,35,36).

What are the key properties of 3-cyclopropyl-3-[3-[[1-[2-[2,2-dimethylpropyl(methyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid?

3-cyclopropyl-3-[3-[[1-[2-[2,2-dimethylpropyl(methyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid has a molecular weight of 536.71 g/mol, XLogP of 6.08, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopropyl-3-[3-[[1-[2-[2,2-dimethylpropyl(methyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 121294251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).