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

C32H38F2N2O5S — CID 59162326

IUPAC3-[3-[4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-2,5-difluorophenyl]phenyl]propanoic acid
SMILESCN(C[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1)S(=O)(=O)c1cc(F)c(-c2cccc(CCC(=O)O)c2)cc1F
InChIInChI=1S/C32H38F2N2O5S/c1-32(2,18-22-14-23-8-4-5-9-24(23)15-22)35-19-26(37)20-36(3)42(40,41)30-17-28(33)27(16-29(30)34)25-10-6-7-21(13-25)11-12-31(38)39/h4-10,13,16-17,22,26,35,37H,11-12,14-15,18-20H2,1-3H3,(H,38,39)/t26-/m1/s1
InChIKeyABKLZVJDTSAUQN-AREMUKBSSA-N
MW600.73 g/mol
LogP4.80
Rot. Bonds13

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

3-[3-[4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-2,5-difluorophenyl]phenyl]propanoic acid (PubChem CID 59162326) has the molecular formula C32H38F2N2O5S and a molecular weight of 600.73 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]-2,5-difluorophenyl]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]-2,5-difluorophenyl]phenyl]propanoic acid
PubChem CID59162326
Molecular FormulaC32H38F2N2O5S
Molecular Weight600.73 g/mol
Exact Mass600.25
IUPAC Name3-[3-[4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-2,5-difluorophenyl]phenyl]propanoic acid
SMILESCN(C[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1)S(=O)(=O)c1cc(F)c(-c2cccc(CCC(=O)O)c2)cc1F
InChIInChI=1S/C32H38F2N2O5S/c1-32(2,18-22-14-23-8-4-5-9-24(23)15-22)35-19-26(37)20-36(3)42(40,41)30-17-28(33)27(16-29(30)34)25-10-6-7-21(13-25)11-12-31(38)39/h4-10,13,16-17,22,26,35,37H,11-12,14-15,18-20H2,1-3H3,(H,38,39)/t26-/m1/s1
InChIKeyABKLZVJDTSAUQN-AREMUKBSSA-N
XLogP4.80
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.73
LogP ≤ 54.80
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]-2,5-difluorophenyl]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]-2,5-difluorophenyl]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]-2,5-difluorophenyl]phenyl]propanoic acid (CID 59162326) is 3-[3-[4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-2,5-difluorophenyl]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]-2,5-difluorophenyl]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]-2,5-difluorophenyl]phenyl]propanoic acid is CN(C[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1)S(=O)(=O)c1cc(F)c(-c2cccc(CCC(=O)O)c2)cc1F.
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]-2,5-difluorophenyl]phenyl]propanoic acid?
The InChIKey is ABKLZVJDTSAUQN-AREMUKBSSA-N. The full InChI is InChI=1S/C32H38F2N2O5S/c1-32(2,18-22-14-23-8-4-5-9-24(23)15-22)35-19-26(37)20-36(3)42(40,41)30-17-28(33)27(16-29(30)34)25-10-6-7-21(13-25)11-12-31(38)39/h4-10,13,16-17,22,26,35,37H,11-12,14-15,18-20H2,1-3H3,(H,38,39)/t26-/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]-2,5-difluorophenyl]phenyl]propanoic acid?
3-[3-[4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-2,5-difluorophenyl]phenyl]propanoic acid has a molecular weight of 600.73 g/mol, XLogP of 4.80, 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]-2,5-difluorophenyl]phenyl]propanoic acid is sourced from PubChem (CID 59162326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).