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

C32H39F3N2O5S — CID 44594887

IUPAC3-[4-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]phenyl]propanoic acid
SMILESCN(C[C@H](O)CNC(C)(C)CCCc1ccccc1)S(=O)(=O)c1cc(-c2ccc(CCC(=O)O)cc2)cc(C(F)(F)F)c1
InChIInChI=1S/C32H39F3N2O5S/c1-31(2,17-7-10-23-8-5-4-6-9-23)36-21-28(38)22-37(3)43(41,42)29-19-26(18-27(20-29)32(33,34)35)25-14-11-24(12-15-25)13-16-30(39)40/h4-6,8-9,11-12,14-15,18-20,28,36,38H,7,10,13,16-17,21-22H2,1-3H3,(H,39,40)/t28-/m1/s1
InChIKeyGOIUTFPMQFRDTA-MUUNZHRXSA-N
MW620.73 g/mol
LogP5.76
Rot. Bonds15

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

3-[4-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]phenyl]propanoic acid (PubChem CID 44594887) has the molecular formula C32H39F3N2O5S and a molecular weight of 620.73 g/mol. Its IUPAC name is 3-[4-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]phenyl]propanoic acid
PubChem CID44594887
Molecular FormulaC32H39F3N2O5S
Molecular Weight620.73 g/mol
Exact Mass620.25
IUPAC Name3-[4-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]phenyl]propanoic acid
SMILESCN(C[C@H](O)CNC(C)(C)CCCc1ccccc1)S(=O)(=O)c1cc(-c2ccc(CCC(=O)O)cc2)cc(C(F)(F)F)c1
InChIInChI=1S/C32H39F3N2O5S/c1-31(2,17-7-10-23-8-5-4-6-9-23)36-21-28(38)22-37(3)43(41,42)29-19-26(18-27(20-29)32(33,34)35)25-14-11-24(12-15-25)13-16-30(39)40/h4-6,8-9,11-12,14-15,18-20,28,36,38H,7,10,13,16-17,21-22H2,1-3H3,(H,39,40)/t28-/m1/s1
InChIKeyGOIUTFPMQFRDTA-MUUNZHRXSA-N
XLogP5.76
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.73
LogP ≤ 55.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]phenyl]propanoic acid (CID 44594887) is 3-[4-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]phenyl]propanoic acid is CN(C[C@H](O)CNC(C)(C)CCCc1ccccc1)S(=O)(=O)c1cc(-c2ccc(CCC(=O)O)cc2)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[4-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]phenyl]propanoic acid?
The InChIKey is GOIUTFPMQFRDTA-MUUNZHRXSA-N. The full InChI is InChI=1S/C32H39F3N2O5S/c1-31(2,17-7-10-23-8-5-4-6-9-23)36-21-28(38)22-37(3)43(41,42)29-19-26(18-27(20-29)32(33,34)35)25-14-11-24(12-15-25)13-16-30(39)40/h4-6,8-9,11-12,14-15,18-20,28,36,38H,7,10,13,16-17,21-22H2,1-3H3,(H,39,40)/t28-/m1/s1.
What are the key properties of 3-[4-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]phenyl]propanoic acid?
3-[4-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]phenyl]propanoic acid has a molecular weight of 620.73 g/mol, XLogP of 5.76, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]phenyl]propanoic acid is sourced from PubChem (CID 44594887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).