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

C29H36F3N3O5S2 — CID 59162505

IUPAC3-[5-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-thiophen-3-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]propanoic acid
SMILESCN(C[C@H](O)CNC(C)(C)CCCc1ccsc1)S(=O)(=O)c1cc(-c2ccc(CCC(=O)O)nc2)cc(C(F)(F)F)c1
InChIInChI=1S/C29H36F3N3O5S2/c1-28(2,11-4-5-20-10-12-41-19-20)34-17-25(36)18-35(3)42(39,40)26-14-22(13-23(15-26)29(30,31)32)21-6-7-24(33-16-21)8-9-27(37)38/h6-7,10,12-16,19,25,34,36H,4-5,8-9,11,17-18H2,1-3H3,(H,37,38)/t25-/m1/s1
InChIKeyUCROMTIZPTZOJS-RUZDIDTESA-N
MW627.75 g/mol
LogP5.22
Rot. Bonds15

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

3-[5-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-thiophen-3-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]propanoic acid (PubChem CID 59162505) has the molecular formula C29H36F3N3O5S2 and a molecular weight of 627.75 g/mol. Its IUPAC name is 3-[5-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-thiophen-3-ylpentan-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-thiophen-3-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]propanoic acid
PubChem CID59162505
Molecular FormulaC29H36F3N3O5S2
Molecular Weight627.75 g/mol
Exact Mass627.20
IUPAC Name3-[5-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-thiophen-3-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]propanoic acid
SMILESCN(C[C@H](O)CNC(C)(C)CCCc1ccsc1)S(=O)(=O)c1cc(-c2ccc(CCC(=O)O)nc2)cc(C(F)(F)F)c1
InChIInChI=1S/C29H36F3N3O5S2/c1-28(2,11-4-5-20-10-12-41-19-20)34-17-25(36)18-35(3)42(39,40)26-14-22(13-23(15-26)29(30,31)32)21-6-7-24(33-16-21)8-9-27(37)38/h6-7,10,12-16,19,25,34,36H,4-5,8-9,11,17-18H2,1-3H3,(H,37,38)/t25-/m1/s1
InChIKeyUCROMTIZPTZOJS-RUZDIDTESA-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-[5-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-thiophen-3-ylpentan-2-yl)amino]propyl]-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)-2-hydroxy-3-[(2-methyl-5-thiophen-3-ylpentan-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-thiophen-3-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]propanoic acid (CID 59162505) is 3-[5-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-thiophen-3-ylpentan-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-thiophen-3-ylpentan-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-thiophen-3-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]propanoic acid is CN(C[C@H](O)CNC(C)(C)CCCc1ccsc1)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-thiophen-3-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]propanoic acid?
The InChIKey is UCROMTIZPTZOJS-RUZDIDTESA-N. The full InChI is InChI=1S/C29H36F3N3O5S2/c1-28(2,11-4-5-20-10-12-41-19-20)34-17-25(36)18-35(3)42(39,40)26-14-22(13-23(15-26)29(30,31)32)21-6-7-24(33-16-21)8-9-27(37)38/h6-7,10,12-16,19,25,34,36H,4-5,8-9,11,17-18H2,1-3H3,(H,37,38)/t25-/m1/s1.
What are the key properties of 3-[5-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-thiophen-3-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]propanoic acid?
3-[5-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-thiophen-3-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-2-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-[5-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-thiophen-3-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]propanoic acid is sourced from PubChem (CID 59162505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).