3-[[4-[(2R)-2-amino-4,4-dimethylpentoxy]-6-(2-cyclopropyl-6-methylphenyl)-5-methylpyrimidin-2-yl]sulfamoyl]benzoic acid

C29H36N4O5S — CID 163243247

About 3-[[4-[(2R)-2-amino-4,4-dimethylpentoxy]-6-(2-cyclopropyl-6-methylphenyl)-5-methylpyrimidin-2-yl]sulfamoyl]benzoic acid

3-[[4-[(2R)-2-amino-4,4-dimethylpentoxy]-6-(2-cyclopropyl-6-methylphenyl)-5-methylpyrimidin-2-yl]sulfamoyl]benzoic acid (PubChem CID 163243247) has the molecular formula C29H36N4O5S and a molecular weight of 552.70 g/mol. Its IUPAC name is 3-[[4-[(2R)-2-amino-4,4-dimethylpentoxy]-6-(2-cyclopropyl-6-methylphenyl)-5-methylpyrimidin-2-yl]sulfamoyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[4-[(2R)-2-amino-4,4-dimethylpentoxy]-6-(2-cyclopropyl-6-methylphenyl)-5-methylpyrimidin-2-yl]sulfamoyl]benzoic acid
• PubChem CID: 163243247
• Molecular Formula: C29H36N4O5S
• Molecular Weight: 552.70 g/mol
• Exact Mass: 552.24
• IUPAC Name: 3-[[4-[(2R)-2-amino-4,4-dimethylpentoxy]-6-(2-cyclopropyl-6-methylphenyl)-5-methylpyrimidin-2-yl]sulfamoyl]benzoic acid
• SMILES: Cc1cccc(C2CC2)c1-c1nc(NS(=O)(=O)c2cccc(C(=O)O)c2)nc(OC[C@H](N)CC(C)(C)C)c1C
• InChI: InChI=1S/C29H36N4O5S/c1-17-8-6-11-23(19-12-13-19)24(17)25-18(2)26(38-16-21(30)15-29(3,4)5)32-28(31-25)33-39(36,37)22-10-7-9-20(14-22)27(34)35/h6-11,14,19,21H,12-13,15-16,30H2,1-5H3,(H,34,35)(H,31,32,33)/t21-/m1/s1
• InChIKey: FKCMCMWAHCBBCE-OAQYLSRUSA-N
• XLogP: 5.28
• TPSA: 144.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.70
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2R)-2-amino-4,4-dimethylpentoxy]-6-(2-cyclopropyl-6-methylphenyl)-5-methylpyrimidin-2-yl]sulfamoyl]benzoic acid?

The IUPAC name of 3-[[4-[(2R)-2-amino-4,4-dimethylpentoxy]-6-(2-cyclopropyl-6-methylphenyl)-5-methylpyrimidin-2-yl]sulfamoyl]benzoic acid (CID 163243247) is 3-[[4-[(2R)-2-amino-4,4-dimethylpentoxy]-6-(2-cyclopropyl-6-methylphenyl)-5-methylpyrimidin-2-yl]sulfamoyl]benzoic acid.

What is the SMILES notation for 3-[[4-[(2R)-2-amino-4,4-dimethylpentoxy]-6-(2-cyclopropyl-6-methylphenyl)-5-methylpyrimidin-2-yl]sulfamoyl]benzoic acid?

The canonical SMILES for 3-[[4-[(2R)-2-amino-4,4-dimethylpentoxy]-6-(2-cyclopropyl-6-methylphenyl)-5-methylpyrimidin-2-yl]sulfamoyl]benzoic acid is Cc1cccc(C2CC2)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]-6-(2-cyclopropyl-6-methylphenyl)-5-methylpyrimidin-2-yl]sulfamoyl]benzoic acid?

The InChIKey is FKCMCMWAHCBBCE-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H36N4O5S/c1-17-8-6-11-23(19-12-13-19)24(17)25-18(2)26(38-16-21(30)15-29(3,4)5)32-28(31-25)33-39(36,37)22-10-7-9-20(14-22)27(34)35/h6-11,14,19,21H,12-13,15-16,30H2,1-5H3,(H,34,35)(H,31,32,33)/t21-/m1/s1.

What are the key properties of 3-[[4-[(2R)-2-amino-4,4-dimethylpentoxy]-6-(2-cyclopropyl-6-methylphenyl)-5-methylpyrimidin-2-yl]sulfamoyl]benzoic acid?

3-[[4-[(2R)-2-amino-4,4-dimethylpentoxy]-6-(2-cyclopropyl-6-methylphenyl)-5-methylpyrimidin-2-yl]sulfamoyl]benzoic acid has a molecular weight of 552.70 g/mol, XLogP of 5.28, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[(2R)-2-amino-4,4-dimethylpentoxy]-6-(2-cyclopropyl-6-methylphenyl)-5-methylpyrimidin-2-yl]sulfamoyl]benzoic acid is sourced from PubChem (CID 163243247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).