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

C31H37F3N2O5S2 — CID 59162110

IUPAC3-[2-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]thiophen-3-yl]propanoic acid
SMILESCN(C[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1)S(=O)(=O)c1cc(-c2sccc2CCC(=O)O)cc(C(F)(F)F)c1
InChIInChI=1S/C31H37F3N2O5S2/c1-30(2,17-20-12-22-6-4-5-7-23(22)13-20)35-18-26(37)19-36(3)43(40,41)27-15-24(14-25(16-27)31(32,33)34)29-21(10-11-42-29)8-9-28(38)39/h4-7,10-11,14-16,20,26,35,37H,8-9,12-13,17-19H2,1-3H3,(H,38,39)/t26-/m1/s1
InChIKeyOPHYSSGDIHPRLW-AREMUKBSSA-N
MW638.77 g/mol
LogP5.61
Rot. Bonds13

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

3-[2-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]thiophen-3-yl]propanoic acid (PubChem CID 59162110) has the molecular formula C31H37F3N2O5S2 and a molecular weight of 638.77 g/mol. Its IUPAC name is 3-[2-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]thiophen-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]thiophen-3-yl]propanoic acid
PubChem CID59162110
Molecular FormulaC31H37F3N2O5S2
Molecular Weight638.77 g/mol
Exact Mass638.21
IUPAC Name3-[2-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]thiophen-3-yl]propanoic acid
SMILESCN(C[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1)S(=O)(=O)c1cc(-c2sccc2CCC(=O)O)cc(C(F)(F)F)c1
InChIInChI=1S/C31H37F3N2O5S2/c1-30(2,17-20-12-22-6-4-5-7-23(22)13-20)35-18-26(37)19-36(3)43(40,41)27-15-24(14-25(16-27)31(32,33)34)29-21(10-11-42-29)8-9-28(38)39/h4-7,10-11,14-16,20,26,35,37H,8-9,12-13,17-19H2,1-3H3,(H,38,39)/t26-/m1/s1
InChIKeyOPHYSSGDIHPRLW-AREMUKBSSA-N
XLogP5.61
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.77
LogP ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]thiophen-3-yl]propanoic acid?
The IUPAC name of 3-[2-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]thiophen-3-yl]propanoic acid (CID 59162110) is 3-[2-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]thiophen-3-yl]propanoic acid.
What is the SMILES notation for 3-[2-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]thiophen-3-yl]propanoic acid?
The canonical SMILES for 3-[2-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]thiophen-3-yl]propanoic acid is CN(C[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1)S(=O)(=O)c1cc(-c2sccc2CCC(=O)O)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[2-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]thiophen-3-yl]propanoic acid?
The InChIKey is OPHYSSGDIHPRLW-AREMUKBSSA-N. The full InChI is InChI=1S/C31H37F3N2O5S2/c1-30(2,17-20-12-22-6-4-5-7-23(22)13-20)35-18-26(37)19-36(3)43(40,41)27-15-24(14-25(16-27)31(32,33)34)29-21(10-11-42-29)8-9-28(38)39/h4-7,10-11,14-16,20,26,35,37H,8-9,12-13,17-19H2,1-3H3,(H,38,39)/t26-/m1/s1.
What are the key properties of 3-[2-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]thiophen-3-yl]propanoic acid?
3-[2-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]thiophen-3-yl]propanoic acid has a molecular weight of 638.77 g/mol, XLogP of 5.61, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]thiophen-3-yl]propanoic acid is sourced from PubChem (CID 59162110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).