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

C35H43F3N2O7S — CID 59162798

IUPAC3-[2-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-4,5-dimethoxyphenyl]propanoic acid
SMILESCOc1cc(CCC(=O)O)c(-c2cc(C(F)(F)F)cc(S(=O)(=O)N(C)C[C@H](O)CNC(C)(C)CC3Cc4ccccc4C3)c2)cc1OC
InChIInChI=1S/C35H43F3N2O7S/c1-34(2,19-22-12-23-8-6-7-9-24(23)13-22)39-20-28(41)21-40(3)48(44,45)29-15-26(14-27(17-29)35(36,37)38)30-18-32(47-5)31(46-4)16-25(30)10-11-33(42)43/h6-9,14-18,22,28,39,41H,10-13,19-21H2,1-5H3,(H,42,43)/t28-/m1/s1
InChIKeyHZFAYQCFRNFFQF-MUUNZHRXSA-N
MW692.80 g/mol
LogP5.56
Rot. Bonds15

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]-4,5-dimethoxyphenyl]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]-4,5-dimethoxyphenyl]propanoic acid (PubChem CID 59162798) has the molecular formula C35H43F3N2O7S and a molecular weight of 692.80 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]-4,5-dimethoxyphenyl]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]-4,5-dimethoxyphenyl]propanoic acid
PubChem CID59162798
Molecular FormulaC35H43F3N2O7S
Molecular Weight692.80 g/mol
Exact Mass692.27
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]-4,5-dimethoxyphenyl]propanoic acid
SMILESCOc1cc(CCC(=O)O)c(-c2cc(C(F)(F)F)cc(S(=O)(=O)N(C)C[C@H](O)CNC(C)(C)CC3Cc4ccccc4C3)c2)cc1OC
InChIInChI=1S/C35H43F3N2O7S/c1-34(2,19-22-12-23-8-6-7-9-24(23)13-22)39-20-28(41)21-40(3)48(44,45)29-15-26(14-27(17-29)35(36,37)38)30-18-32(47-5)31(46-4)16-25(30)10-11-33(42)43/h6-9,14-18,22,28,39,41H,10-13,19-21H2,1-5H3,(H,42,43)/t28-/m1/s1
InChIKeyHZFAYQCFRNFFQF-MUUNZHRXSA-N
XLogP5.56
TPSA125.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.80
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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]-4,5-dimethoxyphenyl]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-[2-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-4,5-dimethoxyphenyl]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]-4,5-dimethoxyphenyl]propanoic acid (CID 59162798) 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]-4,5-dimethoxyphenyl]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]-4,5-dimethoxyphenyl]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]-4,5-dimethoxyphenyl]propanoic acid is COc1cc(CCC(=O)O)c(-c2cc(C(F)(F)F)cc(S(=O)(=O)N(C)C[C@H](O)CNC(C)(C)CC3Cc4ccccc4C3)c2)cc1OC.
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]-4,5-dimethoxyphenyl]propanoic acid?
The InChIKey is HZFAYQCFRNFFQF-MUUNZHRXSA-N. The full InChI is InChI=1S/C35H43F3N2O7S/c1-34(2,19-22-12-23-8-6-7-9-24(23)13-22)39-20-28(41)21-40(3)48(44,45)29-15-26(14-27(17-29)35(36,37)38)30-18-32(47-5)31(46-4)16-25(30)10-11-33(42)43/h6-9,14-18,22,28,39,41H,10-13,19-21H2,1-5H3,(H,42,43)/t28-/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]-4,5-dimethoxyphenyl]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]-4,5-dimethoxyphenyl]propanoic acid has a molecular weight of 692.80 g/mol, XLogP of 5.56, 15 rotatable bonds, 3 hydrogen bond donors, and 7 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]-4,5-dimethoxyphenyl]propanoic acid is sourced from PubChem (CID 59162798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).