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

C34H43FN2O7S — CID 59162289

IUPAC3-[2-[4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-2-fluorophenyl]-4,5-dimethoxyphenyl]propanoic acid
SMILESCOc1cc(CCC(=O)O)c(-c2ccc(S(=O)(=O)N(C)C[C@H](O)CNC(C)(C)CC3Cc4ccccc4C3)cc2F)cc1OC
InChIInChI=1S/C34H43FN2O7S/c1-34(2,19-22-14-23-8-6-7-9-24(23)15-22)36-20-26(38)21-37(3)45(41,42)27-11-12-28(30(35)17-27)29-18-32(44-5)31(43-4)16-25(29)10-13-33(39)40/h6-9,11-12,16-18,22,26,36,38H,10,13-15,19-21H2,1-5H3,(H,39,40)/t26-/m1/s1
InChIKeyTXPMLCVIJVRNNU-AREMUKBSSA-N
MW642.79 g/mol
LogP4.68
Rot. Bonds15

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

3-[2-[4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-2-fluorophenyl]-4,5-dimethoxyphenyl]propanoic acid (PubChem CID 59162289) has the molecular formula C34H43FN2O7S and a molecular weight of 642.79 g/mol. Its IUPAC name is 3-[2-[4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-2-fluorophenyl]-4,5-dimethoxyphenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-2-fluorophenyl]-4,5-dimethoxyphenyl]propanoic acid
PubChem CID59162289
Molecular FormulaC34H43FN2O7S
Molecular Weight642.79 g/mol
Exact Mass642.28
IUPAC Name3-[2-[4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-2-fluorophenyl]-4,5-dimethoxyphenyl]propanoic acid
SMILESCOc1cc(CCC(=O)O)c(-c2ccc(S(=O)(=O)N(C)C[C@H](O)CNC(C)(C)CC3Cc4ccccc4C3)cc2F)cc1OC
InChIInChI=1S/C34H43FN2O7S/c1-34(2,19-22-14-23-8-6-7-9-24(23)15-22)36-20-26(38)21-37(3)45(41,42)27-11-12-28(30(35)17-27)29-18-32(44-5)31(43-4)16-25(29)10-13-33(39)40/h6-9,11-12,16-18,22,26,36,38H,10,13-15,19-21H2,1-5H3,(H,39,40)/t26-/m1/s1
InChIKeyTXPMLCVIJVRNNU-AREMUKBSSA-N
XLogP4.68
TPSA125.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.79
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[2-[4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-2-fluorophenyl]-4,5-dimethoxyphenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-2-fluorophenyl]-4,5-dimethoxyphenyl]propanoic acid?
The IUPAC name of 3-[2-[4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-2-fluorophenyl]-4,5-dimethoxyphenyl]propanoic acid (CID 59162289) is 3-[2-[4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-2-fluorophenyl]-4,5-dimethoxyphenyl]propanoic acid.
What is the SMILES notation for 3-[2-[4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-2-fluorophenyl]-4,5-dimethoxyphenyl]propanoic acid?
The canonical SMILES for 3-[2-[4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-2-fluorophenyl]-4,5-dimethoxyphenyl]propanoic acid is COc1cc(CCC(=O)O)c(-c2ccc(S(=O)(=O)N(C)C[C@H](O)CNC(C)(C)CC3Cc4ccccc4C3)cc2F)cc1OC.
What is the InChIKey of 3-[2-[4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-2-fluorophenyl]-4,5-dimethoxyphenyl]propanoic acid?
The InChIKey is TXPMLCVIJVRNNU-AREMUKBSSA-N. The full InChI is InChI=1S/C34H43FN2O7S/c1-34(2,19-22-14-23-8-6-7-9-24(23)15-22)36-20-26(38)21-37(3)45(41,42)27-11-12-28(30(35)17-27)29-18-32(44-5)31(43-4)16-25(29)10-13-33(39)40/h6-9,11-12,16-18,22,26,36,38H,10,13-15,19-21H2,1-5H3,(H,39,40)/t26-/m1/s1.
What are the key properties of 3-[2-[4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-2-fluorophenyl]-4,5-dimethoxyphenyl]propanoic acid?
3-[2-[4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-2-fluorophenyl]-4,5-dimethoxyphenyl]propanoic acid has a molecular weight of 642.79 g/mol, XLogP of 4.68, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-2-fluorophenyl]-4,5-dimethoxyphenyl]propanoic acid is sourced from PubChem (CID 59162289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).