3-[4-[2-[[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-4-(trifluoromethyl)phenyl]phenyl]propanoic acid

C32H39F3N2O5S — CID 67058769

About 3-[4-[2-[[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-4-(trifluoromethyl)phenyl]phenyl]propanoic acid

3-[4-[2-[[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-4-(trifluoromethyl)phenyl]phenyl]propanoic acid (PubChem CID 67058769) has the molecular formula C32H39F3N2O5S and a molecular weight of 620.73 g/mol. Its IUPAC name is 3-[4-[2-[[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-4-(trifluoromethyl)phenyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-4-(trifluoromethyl)phenyl]phenyl]propanoic acid
• PubChem CID: 67058769
• Molecular Formula: C32H39F3N2O5S
• Molecular Weight: 620.73 g/mol
• Exact Mass: 620.25
• IUPAC Name: 3-[4-[2-[[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-4-(trifluoromethyl)phenyl]phenyl]propanoic acid
• SMILES: CN(CC(O)CNC(C)(C)CCCc1ccccc1)S(=O)(=O)c1cc(C(F)(F)F)ccc1-c1ccc(CCC(=O)O)cc1
• InChI: InChI=1S/C32H39F3N2O5S/c1-31(2,19-7-10-23-8-5-4-6-9-23)36-21-27(38)22-37(3)43(41,42)29-20-26(32(33,34)35)16-17-28(29)25-14-11-24(12-15-25)13-18-30(39)40/h4-6,8-9,11-12,14-17,20,27,36,38H,7,10,13,18-19,21-22H2,1-3H3,(H,39,40)
• InChIKey: WXSMWZADIIJZNK-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 106.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.73
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-4-(trifluoromethyl)phenyl]phenyl]propanoic acid?

The IUPAC name of 3-[4-[2-[[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-4-(trifluoromethyl)phenyl]phenyl]propanoic acid (CID 67058769) is 3-[4-[2-[[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-4-(trifluoromethyl)phenyl]phenyl]propanoic acid.

What is the SMILES notation for 3-[4-[2-[[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-4-(trifluoromethyl)phenyl]phenyl]propanoic acid?

The canonical SMILES for 3-[4-[2-[[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-4-(trifluoromethyl)phenyl]phenyl]propanoic acid is CN(CC(O)CNC(C)(C)CCCc1ccccc1)S(=O)(=O)c1cc(C(F)(F)F)ccc1-c1ccc(CCC(=O)O)cc1.

What is the InChIKey of 3-[4-[2-[[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-4-(trifluoromethyl)phenyl]phenyl]propanoic acid?

The InChIKey is WXSMWZADIIJZNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39F3N2O5S/c1-31(2,19-7-10-23-8-5-4-6-9-23)36-21-27(38)22-37(3)43(41,42)29-20-26(32(33,34)35)16-17-28(29)25-14-11-24(12-15-25)13-18-30(39)40/h4-6,8-9,11-12,14-17,20,27,36,38H,7,10,13,18-19,21-22H2,1-3H3,(H,39,40).

What are the key properties of 3-[4-[2-[[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-4-(trifluoromethyl)phenyl]phenyl]propanoic acid?

3-[4-[2-[[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-4-(trifluoromethyl)phenyl]phenyl]propanoic acid has a molecular weight of 620.73 g/mol, XLogP of 5.76, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-4-(trifluoromethyl)phenyl]phenyl]propanoic acid is sourced from PubChem (CID 67058769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).