3-[6-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-thiophen-2-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-3-pyridinyl]propanoic acid

C29H36F3N3O5S2 — CID 59162136

IUPAC3-[6-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-thiophen-2-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-3-pyridinyl]propanoic acid
SMILESCN(C[C@H](O)CNC(C)(C)CCCc1cccs1)S(=O)(=O)c1cc(-c2ccc(CCC(=O)O)cn2)cc(C(F)(F)F)c1
InChIInChI=1S/C29H36F3N3O5S2/c1-28(2,12-4-6-24-7-5-13-41-24)34-18-23(36)19-35(3)42(39,40)25-15-21(14-22(16-25)29(30,31)32)26-10-8-20(17-33-26)9-11-27(37)38/h5,7-8,10,13-17,23,34,36H,4,6,9,11-12,18-19H2,1-3H3,(H,37,38)/t23-/m1/s1
InChIKeyHUEUDPGDSXHAHV-HSZRJFAPSA-N
MW627.75 g/mol
LogP5.22
Rot. Bonds15

About 3-[6-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-thiophen-2-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-3-pyridinyl]propanoic acid

3-[6-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-thiophen-2-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-3-pyridinyl]propanoic acid (PubChem CID 59162136) has the molecular formula C29H36F3N3O5S2 and a molecular weight of 627.75 g/mol. Its IUPAC name is 3-[6-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-thiophen-2-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-3-pyridinyl]propanoic acid.

Molecular Properties

Compound Name3-[6-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-thiophen-2-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-3-pyridinyl]propanoic acid
PubChem CID59162136
Molecular FormulaC29H36F3N3O5S2
Molecular Weight627.75 g/mol
Exact Mass627.20
IUPAC Name3-[6-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-thiophen-2-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-3-pyridinyl]propanoic acid
SMILESCN(C[C@H](O)CNC(C)(C)CCCc1cccs1)S(=O)(=O)c1cc(-c2ccc(CCC(=O)O)cn2)cc(C(F)(F)F)c1
InChIInChI=1S/C29H36F3N3O5S2/c1-28(2,12-4-6-24-7-5-13-41-24)34-18-23(36)19-35(3)42(39,40)25-15-21(14-22(16-25)29(30,31)32)26-10-8-20(17-33-26)9-11-27(37)38/h5,7-8,10,13-17,23,34,36H,4,6,9,11-12,18-19H2,1-3H3,(H,37,38)/t23-/m1/s1
InChIKeyHUEUDPGDSXHAHV-HSZRJFAPSA-N
XLogP5.22
TPSA119.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.75
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[6-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-thiophen-2-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-3-pyridinyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-thiophen-2-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-3-pyridinyl]propanoic acid?
The IUPAC name of 3-[6-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-thiophen-2-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-3-pyridinyl]propanoic acid (CID 59162136) is 3-[6-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-thiophen-2-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-3-pyridinyl]propanoic acid.
What is the SMILES notation for 3-[6-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-thiophen-2-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-3-pyridinyl]propanoic acid?
The canonical SMILES for 3-[6-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-thiophen-2-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-3-pyridinyl]propanoic acid is CN(C[C@H](O)CNC(C)(C)CCCc1cccs1)S(=O)(=O)c1cc(-c2ccc(CCC(=O)O)cn2)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[6-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-thiophen-2-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-3-pyridinyl]propanoic acid?
The InChIKey is HUEUDPGDSXHAHV-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H36F3N3O5S2/c1-28(2,12-4-6-24-7-5-13-41-24)34-18-23(36)19-35(3)42(39,40)25-15-21(14-22(16-25)29(30,31)32)26-10-8-20(17-33-26)9-11-27(37)38/h5,7-8,10,13-17,23,34,36H,4,6,9,11-12,18-19H2,1-3H3,(H,37,38)/t23-/m1/s1.
What are the key properties of 3-[6-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-thiophen-2-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-3-pyridinyl]propanoic acid?
3-[6-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-thiophen-2-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-3-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-[6-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-thiophen-2-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-3-pyridinyl]propanoic acid is sourced from PubChem (CID 59162136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).