3-[[4-[(3R,4R)-3-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid

C29H35N5O7S — CID 163243788

About 3-[[4-[(3R,4R)-3-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid

3-[[4-[(3R,4R)-3-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid (PubChem CID 163243788) has the molecular formula C29H35N5O7S and a molecular weight of 597.69 g/mol. Its IUPAC name is 3-[[4-[(3R,4R)-3-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[4-[(3R,4R)-3-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
• PubChem CID: 163243788
• Molecular Formula: C29H35N5O7S
• Molecular Weight: 597.69 g/mol
• Exact Mass: 597.23
• IUPAC Name: 3-[[4-[(3R,4R)-3-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
• SMILES: Cc1cccc(C)c1-c1cc(O[C@@H]2CCN(C(=O)OC(C)(C)C)C[C@H]2N)nc(NS(=O)(=O)c2cccc(C(=O)O)c2)n1
• InChI: InChI=1S/C29H35N5O7S/c1-17-8-6-9-18(2)25(17)22-15-24(40-23-12-13-34(16-21(23)30)28(37)41-29(3,4)5)32-27(31-22)33-42(38,39)20-11-7-10-19(14-20)26(35)36/h6-11,14-15,21,23H,12-13,16,30H2,1-5H3,(H,35,36)(H,31,32,33)/t21-,23-/m1/s1
• InChIKey: HEFYOGMUCUKUOE-FYYLOGMGSA-N
• XLogP: 3.97
• TPSA: 174.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.69
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(3R,4R)-3-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid?

The IUPAC name of 3-[[4-[(3R,4R)-3-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid (CID 163243788) is 3-[[4-[(3R,4R)-3-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid.

What is the SMILES notation for 3-[[4-[(3R,4R)-3-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid?

The canonical SMILES for 3-[[4-[(3R,4R)-3-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid is Cc1cccc(C)c1-c1cc(O[C@@H]2CCN(C(=O)OC(C)(C)C)C[C@H]2N)nc(NS(=O)(=O)c2cccc(C(=O)O)c2)n1.

What is the InChIKey of 3-[[4-[(3R,4R)-3-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid?

The InChIKey is HEFYOGMUCUKUOE-FYYLOGMGSA-N. The full InChI is InChI=1S/C29H35N5O7S/c1-17-8-6-9-18(2)25(17)22-15-24(40-23-12-13-34(16-21(23)30)28(37)41-29(3,4)5)32-27(31-22)33-42(38,39)20-11-7-10-19(14-20)26(35)36/h6-11,14-15,21,23H,12-13,16,30H2,1-5H3,(H,35,36)(H,31,32,33)/t21-,23-/m1/s1.

What are the key properties of 3-[[4-[(3R,4R)-3-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid?

3-[[4-[(3R,4R)-3-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid has a molecular weight of 597.69 g/mol, XLogP of 3.97, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[(3R,4R)-3-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid is sourced from PubChem (CID 163243788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).