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

C34H41F3N2O6S — CID 59162576

IUPAC3-[5-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-2-methoxyphenyl]propanoic acid
SMILESCOc1ccc(-c2cc(C(F)(F)F)cc(S(=O)(=O)N(C)C[C@H](O)CNC(C)(C)CC3Cc4ccccc4C3)c2)cc1CCC(=O)O
InChIInChI=1S/C34H41F3N2O6S/c1-33(2,19-22-13-23-7-5-6-8-24(23)14-22)38-20-29(40)21-39(3)46(43,44)30-17-27(16-28(18-30)34(35,36)37)25-9-11-31(45-4)26(15-25)10-12-32(41)42/h5-9,11,15-18,22,29,38,40H,10,12-14,19-21H2,1-4H3,(H,41,42)/t29-/m1/s1
InChIKeyBLBYGAQTCKZRPJ-GDLZYMKVSA-N
MW662.77 g/mol
LogP5.55
Rot. Bonds14

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

3-[5-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-2-methoxyphenyl]propanoic acid (PubChem CID 59162576) has the molecular formula C34H41F3N2O6S and a molecular weight of 662.77 g/mol. Its IUPAC name is 3-[5-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-2-methoxyphenyl]propanoic acid.

Molecular Properties

Compound Name3-[5-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-2-methoxyphenyl]propanoic acid
PubChem CID59162576
Molecular FormulaC34H41F3N2O6S
Molecular Weight662.77 g/mol
Exact Mass662.26
IUPAC Name3-[5-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-2-methoxyphenyl]propanoic acid
SMILESCOc1ccc(-c2cc(C(F)(F)F)cc(S(=O)(=O)N(C)C[C@H](O)CNC(C)(C)CC3Cc4ccccc4C3)c2)cc1CCC(=O)O
InChIInChI=1S/C34H41F3N2O6S/c1-33(2,19-22-13-23-7-5-6-8-24(23)14-22)38-20-29(40)21-39(3)46(43,44)30-17-27(16-28(18-30)34(35,36)37)25-9-11-31(45-4)26(15-25)10-12-32(41)42/h5-9,11,15-18,22,29,38,40H,10,12-14,19-21H2,1-4H3,(H,41,42)/t29-/m1/s1
InChIKeyBLBYGAQTCKZRPJ-GDLZYMKVSA-N
XLogP5.55
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.77
LogP ≤ 55.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-2-methoxyphenyl]propanoic acid?
The IUPAC name of 3-[5-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-2-methoxyphenyl]propanoic acid (CID 59162576) is 3-[5-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-2-methoxyphenyl]propanoic acid.
What is the SMILES notation for 3-[5-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-2-methoxyphenyl]propanoic acid?
The canonical SMILES for 3-[5-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-2-methoxyphenyl]propanoic acid is COc1ccc(-c2cc(C(F)(F)F)cc(S(=O)(=O)N(C)C[C@H](O)CNC(C)(C)CC3Cc4ccccc4C3)c2)cc1CCC(=O)O.
What is the InChIKey of 3-[5-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-2-methoxyphenyl]propanoic acid?
The InChIKey is BLBYGAQTCKZRPJ-GDLZYMKVSA-N. The full InChI is InChI=1S/C34H41F3N2O6S/c1-33(2,19-22-13-23-7-5-6-8-24(23)14-22)38-20-29(40)21-39(3)46(43,44)30-17-27(16-28(18-30)34(35,36)37)25-9-11-31(45-4)26(15-25)10-12-32(41)42/h5-9,11,15-18,22,29,38,40H,10,12-14,19-21H2,1-4H3,(H,41,42)/t29-/m1/s1.
What are the key properties of 3-[5-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-2-methoxyphenyl]propanoic acid?
3-[5-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-2-methoxyphenyl]propanoic acid has a molecular weight of 662.77 g/mol, XLogP of 5.55, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-2-methoxyphenyl]propanoic acid is sourced from PubChem (CID 59162576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).