4-methoxy-2-[[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]methoxy]benzoic acid

C32H40N2O6 — CID 69446450

About 4-methoxy-2-[[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]methoxy]benzoic acid

4-methoxy-2-[[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]methoxy]benzoic acid (PubChem CID 69446450) has the molecular formula C32H40N2O6 and a molecular weight of 548.68 g/mol. Its IUPAC name is 4-methoxy-2-[[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]methoxy]benzoic acid.

Molecular Properties

• Compound Name: 4-methoxy-2-[[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]methoxy]benzoic acid
• PubChem CID: 69446450
• Molecular Formula: C32H40N2O6
• Molecular Weight: 548.68 g/mol
• Exact Mass: 548.29
• IUPAC Name: 4-methoxy-2-[[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]methoxy]benzoic acid
• SMILES: COc1ccc(C(=O)O)c(OCc2c(C)nc(CC(C)C)c(CNC(=O)OC(C)(C)C)c2-c2ccc(C)cc2)c1
• InChI: InChI=1S/C32H40N2O6/c1-19(2)15-27-25(17-33-31(37)40-32(5,6)7)29(22-11-9-20(3)10-12-22)26(21(4)34-27)18-39-28-16-23(38-8)13-14-24(28)30(35)36/h9-14,16,19H,15,17-18H2,1-8H3,(H,33,37)(H,35,36)
• InChIKey: MYGPWETWLCODHB-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 106.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.68
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]methoxy]benzoic acid?

The IUPAC name of 4-methoxy-2-[[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]methoxy]benzoic acid (CID 69446450) is 4-methoxy-2-[[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]methoxy]benzoic acid.

What is the SMILES notation for 4-methoxy-2-[[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]methoxy]benzoic acid?

The canonical SMILES for 4-methoxy-2-[[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]methoxy]benzoic acid is COc1ccc(C(=O)O)c(OCc2c(C)nc(CC(C)C)c(CNC(=O)OC(C)(C)C)c2-c2ccc(C)cc2)c1.

What is the InChIKey of 4-methoxy-2-[[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]methoxy]benzoic acid?

The InChIKey is MYGPWETWLCODHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N2O6/c1-19(2)15-27-25(17-33-31(37)40-32(5,6)7)29(22-11-9-20(3)10-12-22)26(21(4)34-27)18-39-28-16-23(38-8)13-14-24(28)30(35)36/h9-14,16,19H,15,17-18H2,1-8H3,(H,33,37)(H,35,36).

What are the key properties of 4-methoxy-2-[[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]methoxy]benzoic acid?

4-methoxy-2-[[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]methoxy]benzoic acid has a molecular weight of 548.68 g/mol, XLogP of 6.87, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methoxy-2-[[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]methoxy]benzoic acid is sourced from PubChem (CID 69446450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).