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

C31H38F3N3O5S — CID 59162292

IUPAC3-[2-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-3-pyridinyl]propanoic acid
SMILESCN(C[C@H](O)CNC(C)(C)CCCc1ccccc1)S(=O)(=O)c1cc(-c2ncccc2CCC(=O)O)cc(C(F)(F)F)c1
InChIInChI=1S/C31H38F3N3O5S/c1-30(2,15-7-11-22-9-5-4-6-10-22)36-20-26(38)21-37(3)43(41,42)27-18-24(17-25(19-27)31(32,33)34)29-23(12-8-16-35-29)13-14-28(39)40/h4-6,8-10,12,16-19,26,36,38H,7,11,13-15,20-21H2,1-3H3,(H,39,40)/t26-/m1/s1
InChIKeyUBSHQNUFIBAKNZ-AREMUKBSSA-N
MW621.72 g/mol
LogP5.16
Rot. Bonds15

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

3-[2-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-3-pyridinyl]propanoic acid (PubChem CID 59162292) has the molecular formula C31H38F3N3O5S and a molecular weight of 621.72 g/mol. Its IUPAC name is 3-[2-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-3-pyridinyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-3-pyridinyl]propanoic acid
PubChem CID59162292
Molecular FormulaC31H38F3N3O5S
Molecular Weight621.72 g/mol
Exact Mass621.25
IUPAC Name3-[2-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-3-pyridinyl]propanoic acid
SMILESCN(C[C@H](O)CNC(C)(C)CCCc1ccccc1)S(=O)(=O)c1cc(-c2ncccc2CCC(=O)O)cc(C(F)(F)F)c1
InChIInChI=1S/C31H38F3N3O5S/c1-30(2,15-7-11-22-9-5-4-6-10-22)36-20-26(38)21-37(3)43(41,42)27-18-24(17-25(19-27)31(32,33)34)29-23(12-8-16-35-29)13-14-28(39)40/h4-6,8-10,12,16-19,26,36,38H,7,11,13-15,20-21H2,1-3H3,(H,39,40)/t26-/m1/s1
InChIKeyUBSHQNUFIBAKNZ-AREMUKBSSA-N
XLogP5.16
TPSA119.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.72
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[2-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-3-pyridinyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-3-pyridinyl]propanoic acid?
The IUPAC name of 3-[2-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-3-pyridinyl]propanoic acid (CID 59162292) is 3-[2-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-3-pyridinyl]propanoic acid.
What is the SMILES notation for 3-[2-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-3-pyridinyl]propanoic acid?
The canonical SMILES for 3-[2-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-3-pyridinyl]propanoic acid is CN(C[C@H](O)CNC(C)(C)CCCc1ccccc1)S(=O)(=O)c1cc(-c2ncccc2CCC(=O)O)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[2-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-3-pyridinyl]propanoic acid?
The InChIKey is UBSHQNUFIBAKNZ-AREMUKBSSA-N. The full InChI is InChI=1S/C31H38F3N3O5S/c1-30(2,15-7-11-22-9-5-4-6-10-22)36-20-26(38)21-37(3)43(41,42)27-18-24(17-25(19-27)31(32,33)34)29-23(12-8-16-35-29)13-14-28(39)40/h4-6,8-10,12,16-19,26,36,38H,7,11,13-15,20-21H2,1-3H3,(H,39,40)/t26-/m1/s1.
What are the key properties of 3-[2-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-3-pyridinyl]propanoic acid?
3-[2-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-3-pyridinyl]propanoic acid has a molecular weight of 621.72 g/mol, XLogP of 5.16, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-3-pyridinyl]propanoic acid is sourced from PubChem (CID 59162292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).