3-[5-[3-[[(2R)-3-[[5-(2,6-difluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]propanoic acid

C31H36F5N3O5S — CID 59162411

IUPAC3-[5-[3-[[(2R)-3-[[5-(2,6-difluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]propanoic acid
SMILESCN(C[C@H](O)CNC(C)(C)CCCc1c(F)cccc1F)S(=O)(=O)c1cc(-c2ccc(CCC(=O)O)nc2)cc(C(F)(F)F)c1
InChIInChI=1S/C31H36F5N3O5S/c1-30(2,13-5-6-26-27(32)7-4-8-28(26)33)38-18-24(40)19-39(3)45(43,44)25-15-21(14-22(16-25)31(34,35)36)20-9-10-23(37-17-20)11-12-29(41)42/h4,7-10,14-17,24,38,40H,5-6,11-13,18-19H2,1-3H3,(H,41,42)/t24-/m1/s1
InChIKeyDZCBEXJINWTYIB-XMMPIXPASA-N
MW657.70 g/mol
LogP5.44
Rot. Bonds15

About 3-[5-[3-[[(2R)-3-[[5-(2,6-difluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]propanoic acid

3-[5-[3-[[(2R)-3-[[5-(2,6-difluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]propanoic acid (PubChem CID 59162411) has the molecular formula C31H36F5N3O5S and a molecular weight of 657.70 g/mol. Its IUPAC name is 3-[5-[3-[[(2R)-3-[[5-(2,6-difluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]propanoic acid.

Molecular Properties

Compound Name3-[5-[3-[[(2R)-3-[[5-(2,6-difluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]propanoic acid
PubChem CID59162411
Molecular FormulaC31H36F5N3O5S
Molecular Weight657.70 g/mol
Exact Mass657.23
IUPAC Name3-[5-[3-[[(2R)-3-[[5-(2,6-difluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]propanoic acid
SMILESCN(C[C@H](O)CNC(C)(C)CCCc1c(F)cccc1F)S(=O)(=O)c1cc(-c2ccc(CCC(=O)O)nc2)cc(C(F)(F)F)c1
InChIInChI=1S/C31H36F5N3O5S/c1-30(2,13-5-6-26-27(32)7-4-8-28(26)33)38-18-24(40)19-39(3)45(43,44)25-15-21(14-22(16-25)31(34,35)36)20-9-10-23(37-17-20)11-12-29(41)42/h4,7-10,14-17,24,38,40H,5-6,11-13,18-19H2,1-3H3,(H,41,42)/t24-/m1/s1
InChIKeyDZCBEXJINWTYIB-XMMPIXPASA-N
XLogP5.44
TPSA119.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.70
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[5-[3-[[(2R)-3-[[5-(2,6-difluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-[[(2R)-3-[[5-(2,6-difluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]propanoic acid?
The IUPAC name of 3-[5-[3-[[(2R)-3-[[5-(2,6-difluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]propanoic acid (CID 59162411) is 3-[5-[3-[[(2R)-3-[[5-(2,6-difluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]propanoic acid.
What is the SMILES notation for 3-[5-[3-[[(2R)-3-[[5-(2,6-difluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]propanoic acid?
The canonical SMILES for 3-[5-[3-[[(2R)-3-[[5-(2,6-difluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]propanoic acid is CN(C[C@H](O)CNC(C)(C)CCCc1c(F)cccc1F)S(=O)(=O)c1cc(-c2ccc(CCC(=O)O)nc2)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[5-[3-[[(2R)-3-[[5-(2,6-difluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]propanoic acid?
The InChIKey is DZCBEXJINWTYIB-XMMPIXPASA-N. The full InChI is InChI=1S/C31H36F5N3O5S/c1-30(2,13-5-6-26-27(32)7-4-8-28(26)33)38-18-24(40)19-39(3)45(43,44)25-15-21(14-22(16-25)31(34,35)36)20-9-10-23(37-17-20)11-12-29(41)42/h4,7-10,14-17,24,38,40H,5-6,11-13,18-19H2,1-3H3,(H,41,42)/t24-/m1/s1.
What are the key properties of 3-[5-[3-[[(2R)-3-[[5-(2,6-difluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]propanoic acid?
3-[5-[3-[[(2R)-3-[[5-(2,6-difluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]propanoic acid has a molecular weight of 657.70 g/mol, XLogP of 5.44, 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)-3-[[5-(2,6-difluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]propanoic acid is sourced from PubChem (CID 59162411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).