3-[5-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-thiophen-2-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]propanoic acid

C29H36F3N3O5S2 — CID 59162071

About 3-[5-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-thiophen-2-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]propanoic acid

3-[5-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-thiophen-2-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]propanoic acid (PubChem CID 59162071) has the molecular formula C29H36F3N3O5S2 and a molecular weight of 627.75 g/mol. Its IUPAC name is 3-[5-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-thiophen-2-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[5-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-thiophen-2-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]propanoic acid
• PubChem CID: 59162071
• Molecular Formula: C29H36F3N3O5S2
• Molecular Weight: 627.75 g/mol
• Exact Mass: 627.20
• IUPAC Name: 3-[5-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-thiophen-2-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]propanoic acid
• SMILES: CN(C[C@H](O)CNC(C)(C)CCCc1cccs1)S(=O)(=O)c1cc(-c2ccc(CCC(=O)O)nc2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C29H36F3N3O5S2/c1-28(2,12-4-6-25-7-5-13-41-25)34-18-24(36)19-35(3)42(39,40)26-15-21(14-22(16-26)29(30,31)32)20-8-9-23(33-17-20)10-11-27(37)38/h5,7-9,13-17,24,34,36H,4,6,10-12,18-19H2,1-3H3,(H,37,38)/t24-/m1/s1
• InChIKey: ZCEUWWMZRNSUCM-XMMPIXPASA-N
• XLogP: 5.22
• TPSA: 119.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.75
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[5-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-thiophen-2-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]propanoic acid (CID 59162071) is 3-[5-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-thiophen-2-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]propanoic acid.

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

The canonical SMILES for 3-[5-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-thiophen-2-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]propanoic acid is CN(C[C@H](O)CNC(C)(C)CCCc1cccs1)S(=O)(=O)c1cc(-c2ccc(CCC(=O)O)nc2)cc(C(F)(F)F)c1.

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

The InChIKey is ZCEUWWMZRNSUCM-XMMPIXPASA-N. The full InChI is InChI=1S/C29H36F3N3O5S2/c1-28(2,12-4-6-25-7-5-13-41-25)34-18-24(36)19-35(3)42(39,40)26-15-21(14-22(16-26)29(30,31)32)20-8-9-23(33-17-20)10-11-27(37)38/h5,7-9,13-17,24,34,36H,4,6,10-12,18-19H2,1-3H3,(H,37,38)/t24-/m1/s1.

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

3-[5-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-thiophen-2-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]propanoic acid has a molecular weight of 627.75 g/mol, XLogP of 5.22, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-thiophen-2-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]propanoic acid is sourced from PubChem (CID 59162071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).