3-[3,5-difluoro-2-[4-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-2-methylphenyl]phenyl]propanoic acid

C32H40F2N2O5S — CID 59162565

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

3-[3,5-difluoro-2-[4-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-2-methylphenyl]phenyl]propanoic acid (PubChem CID 59162565) has the molecular formula C32H40F2N2O5S and a molecular weight of 602.74 g/mol. Its IUPAC name is 3-[3,5-difluoro-2-[4-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-2-methylphenyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3,5-difluoro-2-[4-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-2-methylphenyl]phenyl]propanoic acid
• PubChem CID: 59162565
• Molecular Formula: C32H40F2N2O5S
• Molecular Weight: 602.74 g/mol
• Exact Mass: 602.26
• IUPAC Name: 3-[3,5-difluoro-2-[4-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-2-methylphenyl]phenyl]propanoic acid
• SMILES: Cc1cc(S(=O)(=O)N(C)C[C@H](O)CNC(C)(C)CCCc2ccccc2)ccc1-c1c(F)cc(F)cc1CCC(=O)O
• InChI: InChI=1S/C32H40F2N2O5S/c1-22-17-27(13-14-28(22)31-24(12-15-30(38)39)18-25(33)19-29(31)34)42(40,41)36(4)21-26(37)20-35-32(2,3)16-8-11-23-9-6-5-7-10-23/h5-7,9-10,13-14,17-19,26,35,37H,8,11-12,15-16,20-21H2,1-4H3,(H,38,39)/t26-/m1/s1
• InChIKey: GKPOFNNIUCLKLM-AREMUKBSSA-N
• XLogP: 5.33
• TPSA: 106.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.74
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[3,5-difluoro-2-[4-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-2-methylphenyl]phenyl]propanoic acid (CID 59162565) is 3-[3,5-difluoro-2-[4-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-2-methylphenyl]phenyl]propanoic acid.

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

The canonical SMILES for 3-[3,5-difluoro-2-[4-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-2-methylphenyl]phenyl]propanoic acid is Cc1cc(S(=O)(=O)N(C)C[C@H](O)CNC(C)(C)CCCc2ccccc2)ccc1-c1c(F)cc(F)cc1CCC(=O)O.

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

The InChIKey is GKPOFNNIUCLKLM-AREMUKBSSA-N. The full InChI is InChI=1S/C32H40F2N2O5S/c1-22-17-27(13-14-28(22)31-24(12-15-30(38)39)18-25(33)19-29(31)34)42(40,41)36(4)21-26(37)20-35-32(2,3)16-8-11-23-9-6-5-7-10-23/h5-7,9-10,13-14,17-19,26,35,37H,8,11-12,15-16,20-21H2,1-4H3,(H,38,39)/t26-/m1/s1.

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

3-[3,5-difluoro-2-[4-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-2-methylphenyl]phenyl]propanoic acid has a molecular weight of 602.74 g/mol, XLogP of 5.33, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3,5-difluoro-2-[4-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-2-methylphenyl]phenyl]propanoic acid is sourced from PubChem (CID 59162565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).