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

C32H39FN2O5S — CID 59162270

IUPAC3-[3-[4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-2-fluorophenyl]phenyl]propanoic acid
SMILESCN(C[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1)S(=O)(=O)c1ccc(-c2cccc(CCC(=O)O)c2)c(F)c1
InChIInChI=1S/C32H39FN2O5S/c1-32(2,19-23-16-24-8-4-5-9-25(24)17-23)34-20-27(36)21-35(3)41(39,40)28-12-13-29(30(33)18-28)26-10-6-7-22(15-26)11-14-31(37)38/h4-10,12-13,15,18,23,27,34,36H,11,14,16-17,19-21H2,1-3H3,(H,37,38)/t27-/m1/s1
InChIKeyFWLGHJXXJNNIPP-HHHXNRCGSA-N
MW582.74 g/mol
LogP4.66
Rot. Bonds13

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

3-[3-[4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-2-fluorophenyl]phenyl]propanoic acid (PubChem CID 59162270) has the molecular formula C32H39FN2O5S and a molecular weight of 582.74 g/mol. Its IUPAC name is 3-[3-[4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-2-fluorophenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-2-fluorophenyl]phenyl]propanoic acid
PubChem CID59162270
Molecular FormulaC32H39FN2O5S
Molecular Weight582.74 g/mol
Exact Mass582.26
IUPAC Name3-[3-[4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-2-fluorophenyl]phenyl]propanoic acid
SMILESCN(C[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1)S(=O)(=O)c1ccc(-c2cccc(CCC(=O)O)c2)c(F)c1
InChIInChI=1S/C32H39FN2O5S/c1-32(2,19-23-16-24-8-4-5-9-25(24)17-23)34-20-27(36)21-35(3)41(39,40)28-12-13-29(30(33)18-28)26-10-6-7-22(15-26)11-14-31(37)38/h4-10,12-13,15,18,23,27,34,36H,11,14,16-17,19-21H2,1-3H3,(H,37,38)/t27-/m1/s1
InChIKeyFWLGHJXXJNNIPP-HHHXNRCGSA-N
XLogP4.66
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.74
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-2-fluorophenyl]phenyl]propanoic acid?
The IUPAC name of 3-[3-[4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-2-fluorophenyl]phenyl]propanoic acid (CID 59162270) is 3-[3-[4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-2-fluorophenyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-2-fluorophenyl]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-2-fluorophenyl]phenyl]propanoic acid is CN(C[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1)S(=O)(=O)c1ccc(-c2cccc(CCC(=O)O)c2)c(F)c1.
What is the InChIKey of 3-[3-[4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-2-fluorophenyl]phenyl]propanoic acid?
The InChIKey is FWLGHJXXJNNIPP-HHHXNRCGSA-N. The full InChI is InChI=1S/C32H39FN2O5S/c1-32(2,19-23-16-24-8-4-5-9-25(24)17-23)34-20-27(36)21-35(3)41(39,40)28-12-13-29(30(33)18-28)26-10-6-7-22(15-26)11-14-31(37)38/h4-10,12-13,15,18,23,27,34,36H,11,14,16-17,19-21H2,1-3H3,(H,37,38)/t27-/m1/s1.
What are the key properties of 3-[3-[4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-2-fluorophenyl]phenyl]propanoic acid?
3-[3-[4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-2-fluorophenyl]phenyl]propanoic acid has a molecular weight of 582.74 g/mol, XLogP of 4.66, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-2-fluorophenyl]phenyl]propanoic acid is sourced from PubChem (CID 59162270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).