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

C31H38F3N3O5S — CID 59162193

IUPAC3-[4-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-pyridin-4-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]phenyl]propanoic acid
SMILESCN(C[C@H](O)CNC(C)(C)CCCc1ccncc1)S(=O)(=O)c1cc(-c2ccc(CCC(=O)O)cc2)cc(C(F)(F)F)c1
InChIInChI=1S/C31H38F3N3O5S/c1-30(2,14-4-5-22-12-15-35-16-13-22)36-20-27(38)21-37(3)43(41,42)28-18-25(17-26(19-28)31(32,33)34)24-9-6-23(7-10-24)8-11-29(39)40/h6-7,9-10,12-13,15-19,27,36,38H,4-5,8,11,14,20-21H2,1-3H3,(H,39,40)/t27-/m1/s1
InChIKeyDZGHNDGXZPNMQL-HHHXNRCGSA-N
MW621.72 g/mol
LogP5.16
Rot. Bonds15

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

3-[4-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-pyridin-4-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]phenyl]propanoic acid (PubChem CID 59162193) has the molecular formula C31H38F3N3O5S and a molecular weight of 621.72 g/mol. Its IUPAC name is 3-[4-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-pyridin-4-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-pyridin-4-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]phenyl]propanoic acid
PubChem CID59162193
Molecular FormulaC31H38F3N3O5S
Molecular Weight621.72 g/mol
Exact Mass621.25
IUPAC Name3-[4-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-pyridin-4-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]phenyl]propanoic acid
SMILESCN(C[C@H](O)CNC(C)(C)CCCc1ccncc1)S(=O)(=O)c1cc(-c2ccc(CCC(=O)O)cc2)cc(C(F)(F)F)c1
InChIInChI=1S/C31H38F3N3O5S/c1-30(2,14-4-5-22-12-15-35-16-13-22)36-20-27(38)21-37(3)43(41,42)28-18-25(17-26(19-28)31(32,33)34)24-9-6-23(7-10-24)8-11-29(39)40/h6-7,9-10,12-13,15-19,27,36,38H,4-5,8,11,14,20-21H2,1-3H3,(H,39,40)/t27-/m1/s1
InChIKeyDZGHNDGXZPNMQL-HHHXNRCGSA-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-[4-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-pyridin-4-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]phenyl]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-[4-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-pyridin-4-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-pyridin-4-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]phenyl]propanoic acid (CID 59162193) is 3-[4-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-pyridin-4-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-pyridin-4-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-pyridin-4-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]phenyl]propanoic acid is CN(C[C@H](O)CNC(C)(C)CCCc1ccncc1)S(=O)(=O)c1cc(-c2ccc(CCC(=O)O)cc2)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[4-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-pyridin-4-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]phenyl]propanoic acid?
The InChIKey is DZGHNDGXZPNMQL-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H38F3N3O5S/c1-30(2,14-4-5-22-12-15-35-16-13-22)36-20-27(38)21-37(3)43(41,42)28-18-25(17-26(19-28)31(32,33)34)24-9-6-23(7-10-24)8-11-29(39)40/h6-7,9-10,12-13,15-19,27,36,38H,4-5,8,11,14,20-21H2,1-3H3,(H,39,40)/t27-/m1/s1.
What are the key properties of 3-[4-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-pyridin-4-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]phenyl]propanoic acid?
3-[4-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-pyridin-4-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]phenyl]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-[4-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-pyridin-4-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]phenyl]propanoic acid is sourced from PubChem (CID 59162193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).