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

C34H43FN2O5S — CID 67059118

IUPAC3-[2-[4-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-3-ethylphenyl]-4-fluorophenyl]propanoic acid
SMILESCCc1cc(-c2cc(F)ccc2CCC(=O)O)ccc1S(=O)(=O)N(C)CC(O)CNC(C)(C)CC1Cc2ccccc2C1
InChIInChI=1S/C34H43FN2O5S/c1-5-24-18-28(31-19-29(35)13-10-25(31)12-15-33(39)40)11-14-32(24)43(41,42)37(4)22-30(38)21-36-34(2,3)20-23-16-26-8-6-7-9-27(26)17-23/h6-11,13-14,18-19,23,30,36,38H,5,12,15-17,20-22H2,1-4H3,(H,39,40)
InChIKeyPREMRVWQSIIZGB-UHFFFAOYSA-N
MW610.79 g/mol
LogP5.23
Rot. Bonds14

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

3-[2-[4-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-3-ethylphenyl]-4-fluorophenyl]propanoic acid (PubChem CID 67059118) has the molecular formula C34H43FN2O5S and a molecular weight of 610.79 g/mol. Its IUPAC name is 3-[2-[4-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-3-ethylphenyl]-4-fluorophenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[4-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-3-ethylphenyl]-4-fluorophenyl]propanoic acid
PubChem CID67059118
Molecular FormulaC34H43FN2O5S
Molecular Weight610.79 g/mol
Exact Mass610.29
IUPAC Name3-[2-[4-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-3-ethylphenyl]-4-fluorophenyl]propanoic acid
SMILESCCc1cc(-c2cc(F)ccc2CCC(=O)O)ccc1S(=O)(=O)N(C)CC(O)CNC(C)(C)CC1Cc2ccccc2C1
InChIInChI=1S/C34H43FN2O5S/c1-5-24-18-28(31-19-29(35)13-10-25(31)12-15-33(39)40)11-14-32(24)43(41,42)37(4)22-30(38)21-36-34(2,3)20-23-16-26-8-6-7-9-27(26)17-23/h6-11,13-14,18-19,23,30,36,38H,5,12,15-17,20-22H2,1-4H3,(H,39,40)
InChIKeyPREMRVWQSIIZGB-UHFFFAOYSA-N
XLogP5.23
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.79
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-3-ethylphenyl]-4-fluorophenyl]propanoic acid?
The IUPAC name of 3-[2-[4-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-3-ethylphenyl]-4-fluorophenyl]propanoic acid (CID 67059118) is 3-[2-[4-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-3-ethylphenyl]-4-fluorophenyl]propanoic acid.
What is the SMILES notation for 3-[2-[4-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-3-ethylphenyl]-4-fluorophenyl]propanoic acid?
The canonical SMILES for 3-[2-[4-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-3-ethylphenyl]-4-fluorophenyl]propanoic acid is CCc1cc(-c2cc(F)ccc2CCC(=O)O)ccc1S(=O)(=O)N(C)CC(O)CNC(C)(C)CC1Cc2ccccc2C1.
What is the InChIKey of 3-[2-[4-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-3-ethylphenyl]-4-fluorophenyl]propanoic acid?
The InChIKey is PREMRVWQSIIZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43FN2O5S/c1-5-24-18-28(31-19-29(35)13-10-25(31)12-15-33(39)40)11-14-32(24)43(41,42)37(4)22-30(38)21-36-34(2,3)20-23-16-26-8-6-7-9-27(26)17-23/h6-11,13-14,18-19,23,30,36,38H,5,12,15-17,20-22H2,1-4H3,(H,39,40).
What are the key properties of 3-[2-[4-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-3-ethylphenyl]-4-fluorophenyl]propanoic acid?
3-[2-[4-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-3-ethylphenyl]-4-fluorophenyl]propanoic acid has a molecular weight of 610.79 g/mol, XLogP of 5.23, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-3-ethylphenyl]-4-fluorophenyl]propanoic acid is sourced from PubChem (CID 67059118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).