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

C26H35F3N2O5S2 — CID 59162506

IUPAC4-[5-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-2-(trifluoromethyl)thiophen-3-yl]butanoic acid
SMILESCN(C[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1)S(=O)(=O)c1cc(CCCC(=O)O)c(C(F)(F)F)s1
InChIInChI=1S/C26H35F3N2O5S2/c1-25(2,14-17-11-18-7-4-5-8-19(18)12-17)30-15-21(32)16-31(3)38(35,36)23-13-20(9-6-10-22(33)34)24(37-23)26(27,28)29/h4-5,7-8,13,17,21,30,32H,6,9-12,14-16H2,1-3H3,(H,33,34)/t21-/m1/s1
InChIKeyOXJKCZVWLAKRNI-OAQYLSRUSA-N
MW576.70 g/mol
LogP4.33
Rot. Bonds13

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

4-[5-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-2-(trifluoromethyl)thiophen-3-yl]butanoic acid (PubChem CID 59162506) has the molecular formula C26H35F3N2O5S2 and a molecular weight of 576.70 g/mol. Its IUPAC name is 4-[5-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-2-(trifluoromethyl)thiophen-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[5-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-2-(trifluoromethyl)thiophen-3-yl]butanoic acid
PubChem CID59162506
Molecular FormulaC26H35F3N2O5S2
Molecular Weight576.70 g/mol
Exact Mass576.19
IUPAC Name4-[5-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-2-(trifluoromethyl)thiophen-3-yl]butanoic acid
SMILESCN(C[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1)S(=O)(=O)c1cc(CCCC(=O)O)c(C(F)(F)F)s1
InChIInChI=1S/C26H35F3N2O5S2/c1-25(2,14-17-11-18-7-4-5-8-19(18)12-17)30-15-21(32)16-31(3)38(35,36)23-13-20(9-6-10-22(33)34)24(37-23)26(27,28)29/h4-5,7-8,13,17,21,30,32H,6,9-12,14-16H2,1-3H3,(H,33,34)/t21-/m1/s1
InChIKeyOXJKCZVWLAKRNI-OAQYLSRUSA-N
XLogP4.33
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.70
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-2-(trifluoromethyl)thiophen-3-yl]butanoic acid?
The IUPAC name of 4-[5-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-2-(trifluoromethyl)thiophen-3-yl]butanoic acid (CID 59162506) is 4-[5-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-2-(trifluoromethyl)thiophen-3-yl]butanoic acid.
What is the SMILES notation for 4-[5-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-2-(trifluoromethyl)thiophen-3-yl]butanoic acid?
The canonical SMILES for 4-[5-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-2-(trifluoromethyl)thiophen-3-yl]butanoic acid is CN(C[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1)S(=O)(=O)c1cc(CCCC(=O)O)c(C(F)(F)F)s1.
What is the InChIKey of 4-[5-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-2-(trifluoromethyl)thiophen-3-yl]butanoic acid?
The InChIKey is OXJKCZVWLAKRNI-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H35F3N2O5S2/c1-25(2,14-17-11-18-7-4-5-8-19(18)12-17)30-15-21(32)16-31(3)38(35,36)23-13-20(9-6-10-22(33)34)24(37-23)26(27,28)29/h4-5,7-8,13,17,21,30,32H,6,9-12,14-16H2,1-3H3,(H,33,34)/t21-/m1/s1.
What are the key properties of 4-[5-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-2-(trifluoromethyl)thiophen-3-yl]butanoic acid?
4-[5-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-2-(trifluoromethyl)thiophen-3-yl]butanoic acid has a molecular weight of 576.70 g/mol, XLogP of 4.33, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-2-(trifluoromethyl)thiophen-3-yl]butanoic acid is sourced from PubChem (CID 59162506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).