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

C31H38F3N3O5S — CID 59162501

IUPAC3-[5-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]propanoic acid
SMILESCN(C[C@H](O)CNC(C)(C)CCCc1ccccc1)S(=O)(=O)c1cc(-c2ccc(CCC(=O)O)nc2)cc(C(F)(F)F)c1
InChIInChI=1S/C31H38F3N3O5S/c1-30(2,15-7-10-22-8-5-4-6-9-22)36-20-27(38)21-37(3)43(41,42)28-17-24(16-25(18-28)31(32,33)34)23-11-12-26(35-19-23)13-14-29(39)40/h4-6,8-9,11-12,16-19,27,36,38H,7,10,13-15,20-21H2,1-3H3,(H,39,40)/t27-/m1/s1
InChIKeyKTLMYVUXWREZNP-HHHXNRCGSA-N
MW621.72 g/mol
LogP5.16
Rot. Bonds15

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

3-[5-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]propanoic acid (PubChem CID 59162501) has the molecular formula C31H38F3N3O5S and a molecular weight of 621.72 g/mol. Its IUPAC name is 3-[5-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]propanoic acid.

Molecular Properties

Compound Name3-[5-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]propanoic acid
PubChem CID59162501
Molecular FormulaC31H38F3N3O5S
Molecular Weight621.72 g/mol
Exact Mass621.25
IUPAC Name3-[5-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]propanoic acid
SMILESCN(C[C@H](O)CNC(C)(C)CCCc1ccccc1)S(=O)(=O)c1cc(-c2ccc(CCC(=O)O)nc2)cc(C(F)(F)F)c1
InChIInChI=1S/C31H38F3N3O5S/c1-30(2,15-7-10-22-8-5-4-6-9-22)36-20-27(38)21-37(3)43(41,42)28-17-24(16-25(18-28)31(32,33)34)23-11-12-26(35-19-23)13-14-29(39)40/h4-6,8-9,11-12,16-19,27,36,38H,7,10,13-15,20-21H2,1-3H3,(H,39,40)/t27-/m1/s1
InChIKeyKTLMYVUXWREZNP-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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-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-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]propanoic acid (CID 59162501) is 3-[5-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-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-phenylpentan-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-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]propanoic acid is CN(C[C@H](O)CNC(C)(C)CCCc1ccccc1)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-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]propanoic acid?
The InChIKey is KTLMYVUXWREZNP-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H38F3N3O5S/c1-30(2,15-7-10-22-8-5-4-6-9-22)36-20-27(38)21-37(3)43(41,42)28-17-24(16-25(18-28)31(32,33)34)23-11-12-26(35-19-23)13-14-29(39)40/h4-6,8-9,11-12,16-19,27,36,38H,7,10,13-15,20-21H2,1-3H3,(H,39,40)/t27-/m1/s1.
What are the key properties of 3-[5-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]propanoic acid?
3-[5-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-2-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-[5-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]propanoic acid is sourced from PubChem (CID 59162501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).