3-[4-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]phenyl]propanoic acid

C33H39F3N2O5S — CID 59162133

IUPAC3-[4-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]phenyl]propanoic acid
SMILESCN(C[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1)S(=O)(=O)c1cc(-c2ccc(CCC(=O)O)cc2)cc(C(F)(F)F)c1
InChIInChI=1S/C33H39F3N2O5S/c1-32(2,19-23-14-25-6-4-5-7-26(25)15-23)37-20-29(39)21-38(3)44(42,43)30-17-27(16-28(18-30)33(34,35)36)24-11-8-22(9-12-24)10-13-31(40)41/h4-9,11-12,16-18,23,29,37,39H,10,13-15,19-21H2,1-3H3,(H,40,41)/t29-/m1/s1
InChIKeyWEPPDSJCBIFEIQ-GDLZYMKVSA-N
MW632.75 g/mol
LogP5.54
Rot. Bonds13

About 3-[4-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]phenyl]propanoic acid

3-[4-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]phenyl]propanoic acid (PubChem CID 59162133) has the molecular formula C33H39F3N2O5S and a molecular weight of 632.75 g/mol. Its IUPAC name is 3-[4-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]phenyl]propanoic acid
PubChem CID59162133
Molecular FormulaC33H39F3N2O5S
Molecular Weight632.75 g/mol
Exact Mass632.25
IUPAC Name3-[4-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]phenyl]propanoic acid
SMILESCN(C[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1)S(=O)(=O)c1cc(-c2ccc(CCC(=O)O)cc2)cc(C(F)(F)F)c1
InChIInChI=1S/C33H39F3N2O5S/c1-32(2,19-23-14-25-6-4-5-7-26(25)15-23)37-20-29(39)21-38(3)44(42,43)30-17-27(16-28(18-30)33(34,35)36)24-11-8-22(9-12-24)10-13-31(40)41/h4-9,11-12,16-18,23,29,37,39H,10,13-15,19-21H2,1-3H3,(H,40,41)/t29-/m1/s1
InChIKeyWEPPDSJCBIFEIQ-GDLZYMKVSA-N
XLogP5.54
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.75
LogP ≤ 55.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[4-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]phenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]phenyl]propanoic acid (CID 59162133) is 3-[4-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]phenyl]propanoic acid is CN(C[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1)S(=O)(=O)c1cc(-c2ccc(CCC(=O)O)cc2)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[4-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]phenyl]propanoic acid?
The InChIKey is WEPPDSJCBIFEIQ-GDLZYMKVSA-N. The full InChI is InChI=1S/C33H39F3N2O5S/c1-32(2,19-23-14-25-6-4-5-7-26(25)15-23)37-20-29(39)21-38(3)44(42,43)30-17-27(16-28(18-30)33(34,35)36)24-11-8-22(9-12-24)10-13-31(40)41/h4-9,11-12,16-18,23,29,37,39H,10,13-15,19-21H2,1-3H3,(H,40,41)/t29-/m1/s1.
What are the key properties of 3-[4-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]phenyl]propanoic acid?
3-[4-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]phenyl]propanoic acid has a molecular weight of 632.75 g/mol, XLogP of 5.54, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]phenyl]propanoic acid is sourced from PubChem (CID 59162133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).