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

C33H38F4N2O5S — CID 59162252

IUPAC3-[3-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-4-fluorophenyl]propanoic acid
SMILESCN(C[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1)S(=O)(=O)c1cc(-c2cc(CCC(=O)O)ccc2F)cc(C(F)(F)F)c1
InChIInChI=1S/C33H38F4N2O5S/c1-32(2,18-22-12-23-6-4-5-7-24(23)13-22)38-19-27(40)20-39(3)45(43,44)28-16-25(15-26(17-28)33(35,36)37)29-14-21(8-10-30(29)34)9-11-31(41)42/h4-8,10,14-17,22,27,38,40H,9,11-13,18-20H2,1-3H3,(H,41,42)/t27-/m1/s1
InChIKeyJAXLJOCFRGLVMZ-HHHXNRCGSA-N
MW650.74 g/mol
LogP5.68
Rot. Bonds13

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

3-[3-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-4-fluorophenyl]propanoic acid (PubChem CID 59162252) has the molecular formula C33H38F4N2O5S and a molecular weight of 650.74 g/mol. Its IUPAC name is 3-[3-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-4-fluorophenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-4-fluorophenyl]propanoic acid
PubChem CID59162252
Molecular FormulaC33H38F4N2O5S
Molecular Weight650.74 g/mol
Exact Mass650.24
IUPAC Name3-[3-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-4-fluorophenyl]propanoic acid
SMILESCN(C[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1)S(=O)(=O)c1cc(-c2cc(CCC(=O)O)ccc2F)cc(C(F)(F)F)c1
InChIInChI=1S/C33H38F4N2O5S/c1-32(2,18-22-12-23-6-4-5-7-24(23)13-22)38-19-27(40)20-39(3)45(43,44)28-16-25(15-26(17-28)33(35,36)37)29-14-21(8-10-30(29)34)9-11-31(41)42/h4-8,10,14-17,22,27,38,40H,9,11-13,18-20H2,1-3H3,(H,41,42)/t27-/m1/s1
InChIKeyJAXLJOCFRGLVMZ-HHHXNRCGSA-N
XLogP5.68
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.74
LogP ≤ 55.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-4-fluorophenyl]propanoic acid?
The IUPAC name of 3-[3-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-4-fluorophenyl]propanoic acid (CID 59162252) is 3-[3-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-4-fluorophenyl]propanoic acid.
What is the SMILES notation for 3-[3-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-4-fluorophenyl]propanoic acid?
The canonical SMILES for 3-[3-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-4-fluorophenyl]propanoic acid is CN(C[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1)S(=O)(=O)c1cc(-c2cc(CCC(=O)O)ccc2F)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[3-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-4-fluorophenyl]propanoic acid?
The InChIKey is JAXLJOCFRGLVMZ-HHHXNRCGSA-N. The full InChI is InChI=1S/C33H38F4N2O5S/c1-32(2,18-22-12-23-6-4-5-7-24(23)13-22)38-19-27(40)20-39(3)45(43,44)28-16-25(15-26(17-28)33(35,36)37)29-14-21(8-10-30(29)34)9-11-31(41)42/h4-8,10,14-17,22,27,38,40H,9,11-13,18-20H2,1-3H3,(H,41,42)/t27-/m1/s1.
What are the key properties of 3-[3-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-4-fluorophenyl]propanoic acid?
3-[3-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-4-fluorophenyl]propanoic acid has a molecular weight of 650.74 g/mol, XLogP of 5.68, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-4-fluorophenyl]propanoic acid is sourced from PubChem (CID 59162252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).