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

C30H37FN2O5S2 — CID 67059421

IUPAC3-[2-[5-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]thiophen-2-yl]-4-fluorophenyl]propanoic acid
SMILESCN(CC(O)CNC(C)(C)CC1Cc2ccccc2C1)S(=O)(=O)c1ccc(-c2cc(F)ccc2CCC(=O)O)s1
InChIInChI=1S/C30H37FN2O5S2/c1-30(2,17-20-14-22-6-4-5-7-23(22)15-20)32-18-25(34)19-33(3)40(37,38)29-13-11-27(39-29)26-16-24(31)10-8-21(26)9-12-28(35)36/h4-8,10-11,13,16,20,25,32,34H,9,12,14-15,17-19H2,1-3H3,(H,35,36)
InChIKeyQRSOJCONCAVBJL-UHFFFAOYSA-N
MW588.77 g/mol
LogP4.73
Rot. Bonds13

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

3-[2-[5-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]thiophen-2-yl]-4-fluorophenyl]propanoic acid (PubChem CID 67059421) has the molecular formula C30H37FN2O5S2 and a molecular weight of 588.77 g/mol. Its IUPAC name is 3-[2-[5-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]thiophen-2-yl]-4-fluorophenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[5-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]thiophen-2-yl]-4-fluorophenyl]propanoic acid
PubChem CID67059421
Molecular FormulaC30H37FN2O5S2
Molecular Weight588.77 g/mol
Exact Mass588.21
IUPAC Name3-[2-[5-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]thiophen-2-yl]-4-fluorophenyl]propanoic acid
SMILESCN(CC(O)CNC(C)(C)CC1Cc2ccccc2C1)S(=O)(=O)c1ccc(-c2cc(F)ccc2CCC(=O)O)s1
InChIInChI=1S/C30H37FN2O5S2/c1-30(2,17-20-14-22-6-4-5-7-23(22)15-20)32-18-25(34)19-33(3)40(37,38)29-13-11-27(39-29)26-16-24(31)10-8-21(26)9-12-28(35)36/h4-8,10-11,13,16,20,25,32,34H,9,12,14-15,17-19H2,1-3H3,(H,35,36)
InChIKeyQRSOJCONCAVBJL-UHFFFAOYSA-N
XLogP4.73
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.77
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]thiophen-2-yl]-4-fluorophenyl]propanoic acid?
The IUPAC name of 3-[2-[5-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]thiophen-2-yl]-4-fluorophenyl]propanoic acid (CID 67059421) is 3-[2-[5-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]thiophen-2-yl]-4-fluorophenyl]propanoic acid.
What is the SMILES notation for 3-[2-[5-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]thiophen-2-yl]-4-fluorophenyl]propanoic acid?
The canonical SMILES for 3-[2-[5-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]thiophen-2-yl]-4-fluorophenyl]propanoic acid is CN(CC(O)CNC(C)(C)CC1Cc2ccccc2C1)S(=O)(=O)c1ccc(-c2cc(F)ccc2CCC(=O)O)s1.
What is the InChIKey of 3-[2-[5-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]thiophen-2-yl]-4-fluorophenyl]propanoic acid?
The InChIKey is QRSOJCONCAVBJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37FN2O5S2/c1-30(2,17-20-14-22-6-4-5-7-23(22)15-20)32-18-25(34)19-33(3)40(37,38)29-13-11-27(39-29)26-16-24(31)10-8-21(26)9-12-28(35)36/h4-8,10-11,13,16,20,25,32,34H,9,12,14-15,17-19H2,1-3H3,(H,35,36).
What are the key properties of 3-[2-[5-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]thiophen-2-yl]-4-fluorophenyl]propanoic acid?
3-[2-[5-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]thiophen-2-yl]-4-fluorophenyl]propanoic acid has a molecular weight of 588.77 g/mol, XLogP of 4.73, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]thiophen-2-yl]-4-fluorophenyl]propanoic acid is sourced from PubChem (CID 67059421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).