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

C30H37F3N4O5S — CID 59162240

IUPAC3-[5-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-pyridin-4-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]propanoic acid
SMILESCN(C[C@H](O)CNC(C)(C)CCCc1ccncc1)S(=O)(=O)c1cc(-c2ccc(CCC(=O)O)nc2)cc(C(F)(F)F)c1
InChIInChI=1S/C30H37F3N4O5S/c1-29(2,12-4-5-21-10-13-34-14-11-21)36-19-26(38)20-37(3)43(41,42)27-16-23(15-24(17-27)30(31,32)33)22-6-7-25(35-18-22)8-9-28(39)40/h6-7,10-11,13-18,26,36,38H,4-5,8-9,12,19-20H2,1-3H3,(H,39,40)/t26-/m1/s1
InChIKeyZRILGNOZSCPMBV-AREMUKBSSA-N
MW622.71 g/mol
LogP4.55
Rot. Bonds15

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

3-[5-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-pyridin-4-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]propanoic acid (PubChem CID 59162240) has the molecular formula C30H37F3N4O5S and a molecular weight of 622.71 g/mol. Its IUPAC name is 3-[5-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-pyridin-4-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-pyridin-4-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]propanoic acid
PubChem CID59162240
Molecular FormulaC30H37F3N4O5S
Molecular Weight622.71 g/mol
Exact Mass622.24
IUPAC Name3-[5-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-pyridin-4-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]propanoic acid
SMILESCN(C[C@H](O)CNC(C)(C)CCCc1ccncc1)S(=O)(=O)c1cc(-c2ccc(CCC(=O)O)nc2)cc(C(F)(F)F)c1
InChIInChI=1S/C30H37F3N4O5S/c1-29(2,12-4-5-21-10-13-34-14-11-21)36-19-26(38)20-37(3)43(41,42)27-16-23(15-24(17-27)30(31,32)33)22-6-7-25(35-18-22)8-9-28(39)40/h6-7,10-11,13-18,26,36,38H,4-5,8-9,12,19-20H2,1-3H3,(H,39,40)/t26-/m1/s1
InChIKeyZRILGNOZSCPMBV-AREMUKBSSA-N
XLogP4.55
TPSA132.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.71
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[5-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-pyridin-4-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-pyridin-4-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-pyridin-4-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]propanoic acid (CID 59162240) is 3-[5-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-pyridin-4-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-pyridin-4-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-pyridin-4-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]propanoic acid is CN(C[C@H](O)CNC(C)(C)CCCc1ccncc1)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-pyridin-4-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]propanoic acid?
The InChIKey is ZRILGNOZSCPMBV-AREMUKBSSA-N. The full InChI is InChI=1S/C30H37F3N4O5S/c1-29(2,12-4-5-21-10-13-34-14-11-21)36-19-26(38)20-37(3)43(41,42)27-16-23(15-24(17-27)30(31,32)33)22-6-7-25(35-18-22)8-9-28(39)40/h6-7,10-11,13-18,26,36,38H,4-5,8-9,12,19-20H2,1-3H3,(H,39,40)/t26-/m1/s1.
What are the key properties of 3-[5-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-pyridin-4-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]propanoic acid?
3-[5-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-pyridin-4-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]propanoic acid has a molecular weight of 622.71 g/mol, XLogP of 4.55, 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-pyridin-4-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]propanoic acid is sourced from PubChem (CID 59162240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).