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

C31H39F3N2O5S2 — CID 67059127

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

3-[5-[3-[[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-4-methylthiophen-2-yl]propanoic acid (PubChem CID 67059127) has the molecular formula C31H39F3N2O5S2 and a molecular weight of 640.79 g/mol. Its IUPAC name is 3-[5-[3-[[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-4-methylthiophen-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[5-[3-[[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-4-methylthiophen-2-yl]propanoic acid
• PubChem CID: 67059127
• Molecular Formula: C31H39F3N2O5S2
• Molecular Weight: 640.79 g/mol
• Exact Mass: 640.23
• IUPAC Name: 3-[5-[3-[[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-4-methylthiophen-2-yl]propanoic acid
• SMILES: Cc1cc(CCC(=O)O)sc1-c1cc(C(F)(F)F)cc(S(=O)(=O)N(C)CC(O)CNC(C)(C)CCCc2ccccc2)c1
• InChI: InChI=1S/C31H39F3N2O5S2/c1-21-15-26(12-13-28(38)39)42-29(21)23-16-24(31(32,33)34)18-27(17-23)43(40,41)36(4)20-25(37)19-35-30(2,3)14-8-11-22-9-6-5-7-10-22/h5-7,9-10,15-18,25,35,37H,8,11-14,19-20H2,1-4H3,(H,38,39)
• InChIKey: FTSWYHDSEPSVIK-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 106.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.79
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[5-[3-[[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-4-methylthiophen-2-yl]propanoic acid (CID 67059127) is 3-[5-[3-[[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-4-methylthiophen-2-yl]propanoic acid.

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

The canonical SMILES for 3-[5-[3-[[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-4-methylthiophen-2-yl]propanoic acid is Cc1cc(CCC(=O)O)sc1-c1cc(C(F)(F)F)cc(S(=O)(=O)N(C)CC(O)CNC(C)(C)CCCc2ccccc2)c1.

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

The InChIKey is FTSWYHDSEPSVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39F3N2O5S2/c1-21-15-26(12-13-28(38)39)42-29(21)23-16-24(31(32,33)34)18-27(17-23)43(40,41)36(4)20-25(37)19-35-30(2,3)14-8-11-22-9-6-5-7-10-22/h5-7,9-10,15-18,25,35,37H,8,11-14,19-20H2,1-4H3,(H,38,39).

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

3-[5-[3-[[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-4-methylthiophen-2-yl]propanoic acid has a molecular weight of 640.79 g/mol, XLogP of 6.13, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[3-[[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-4-methylthiophen-2-yl]propanoic acid is sourced from PubChem (CID 67059127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).