3-[[4-[(2R)-2-amino-4,4-dimethylpentoxy]-5-methyl-6-[2-methyl-6-(oxan-4-ylmethyl)phenyl]pyrimidin-2-yl]sulfamoyl]benzoic acid

C32H42N4O6S — CID 163243129

About 3-[[4-[(2R)-2-amino-4,4-dimethylpentoxy]-5-methyl-6-[2-methyl-6-(oxan-4-ylmethyl)phenyl]pyrimidin-2-yl]sulfamoyl]benzoic acid

3-[[4-[(2R)-2-amino-4,4-dimethylpentoxy]-5-methyl-6-[2-methyl-6-(oxan-4-ylmethyl)phenyl]pyrimidin-2-yl]sulfamoyl]benzoic acid (PubChem CID 163243129) has the molecular formula C32H42N4O6S and a molecular weight of 610.78 g/mol. Its IUPAC name is 3-[[4-[(2R)-2-amino-4,4-dimethylpentoxy]-5-methyl-6-[2-methyl-6-(oxan-4-ylmethyl)phenyl]pyrimidin-2-yl]sulfamoyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[4-[(2R)-2-amino-4,4-dimethylpentoxy]-5-methyl-6-[2-methyl-6-(oxan-4-ylmethyl)phenyl]pyrimidin-2-yl]sulfamoyl]benzoic acid
• PubChem CID: 163243129
• Molecular Formula: C32H42N4O6S
• Molecular Weight: 610.78 g/mol
• Exact Mass: 610.28
• IUPAC Name: 3-[[4-[(2R)-2-amino-4,4-dimethylpentoxy]-5-methyl-6-[2-methyl-6-(oxan-4-ylmethyl)phenyl]pyrimidin-2-yl]sulfamoyl]benzoic acid
• SMILES: Cc1cccc(CC2CCOCC2)c1-c1nc(NS(=O)(=O)c2cccc(C(=O)O)c2)nc(OC[C@H](N)CC(C)(C)C)c1C
• InChI: InChI=1S/C32H42N4O6S/c1-20-8-6-9-23(16-22-12-14-41-15-13-22)27(20)28-21(2)29(42-19-25(33)18-32(3,4)5)35-31(34-28)36-43(39,40)26-11-7-10-24(17-26)30(37)38/h6-11,17,22,25H,12-16,18-19,33H2,1-5H3,(H,37,38)(H,34,35,36)/t25-/m1/s1
• InChIKey: GSGLWTPRJMHFLH-RUZDIDTESA-N
• XLogP: 5.37
• TPSA: 153.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.78
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2R)-2-amino-4,4-dimethylpentoxy]-5-methyl-6-[2-methyl-6-(oxan-4-ylmethyl)phenyl]pyrimidin-2-yl]sulfamoyl]benzoic acid?

The IUPAC name of 3-[[4-[(2R)-2-amino-4,4-dimethylpentoxy]-5-methyl-6-[2-methyl-6-(oxan-4-ylmethyl)phenyl]pyrimidin-2-yl]sulfamoyl]benzoic acid (CID 163243129) is 3-[[4-[(2R)-2-amino-4,4-dimethylpentoxy]-5-methyl-6-[2-methyl-6-(oxan-4-ylmethyl)phenyl]pyrimidin-2-yl]sulfamoyl]benzoic acid.

What is the SMILES notation for 3-[[4-[(2R)-2-amino-4,4-dimethylpentoxy]-5-methyl-6-[2-methyl-6-(oxan-4-ylmethyl)phenyl]pyrimidin-2-yl]sulfamoyl]benzoic acid?

The canonical SMILES for 3-[[4-[(2R)-2-amino-4,4-dimethylpentoxy]-5-methyl-6-[2-methyl-6-(oxan-4-ylmethyl)phenyl]pyrimidin-2-yl]sulfamoyl]benzoic acid is Cc1cccc(CC2CCOCC2)c1-c1nc(NS(=O)(=O)c2cccc(C(=O)O)c2)nc(OC[C@H](N)CC(C)(C)C)c1C.

What is the InChIKey of 3-[[4-[(2R)-2-amino-4,4-dimethylpentoxy]-5-methyl-6-[2-methyl-6-(oxan-4-ylmethyl)phenyl]pyrimidin-2-yl]sulfamoyl]benzoic acid?

The InChIKey is GSGLWTPRJMHFLH-RUZDIDTESA-N. The full InChI is InChI=1S/C32H42N4O6S/c1-20-8-6-9-23(16-22-12-14-41-15-13-22)27(20)28-21(2)29(42-19-25(33)18-32(3,4)5)35-31(34-28)36-43(39,40)26-11-7-10-24(17-26)30(37)38/h6-11,17,22,25H,12-16,18-19,33H2,1-5H3,(H,37,38)(H,34,35,36)/t25-/m1/s1.

What are the key properties of 3-[[4-[(2R)-2-amino-4,4-dimethylpentoxy]-5-methyl-6-[2-methyl-6-(oxan-4-ylmethyl)phenyl]pyrimidin-2-yl]sulfamoyl]benzoic acid?

3-[[4-[(2R)-2-amino-4,4-dimethylpentoxy]-5-methyl-6-[2-methyl-6-(oxan-4-ylmethyl)phenyl]pyrimidin-2-yl]sulfamoyl]benzoic acid has a molecular weight of 610.78 g/mol, XLogP of 5.37, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[(2R)-2-amino-4,4-dimethylpentoxy]-5-methyl-6-[2-methyl-6-(oxan-4-ylmethyl)phenyl]pyrimidin-2-yl]sulfamoyl]benzoic acid is sourced from PubChem (CID 163243129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).