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-pyridinyl]propanoic acid

C32H38F3N3O5S — CID 59162227

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-pyridinyl]propanoic acid
SMILESCN(C[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1)S(=O)(=O)c1cc(-c2ccc(CCC(=O)O)nc2)cc(C(F)(F)F)c1
InChIInChI=1S/C32H38F3N3O5S/c1-31(2,17-21-12-22-6-4-5-7-23(22)13-21)37-19-28(39)20-38(3)44(42,43)29-15-25(14-26(16-29)32(33,34)35)24-8-9-27(36-18-24)10-11-30(40)41/h4-9,14-16,18,21,28,37,39H,10-13,17,19-20H2,1-3H3,(H,40,41)/t28-/m1/s1
InChIKeyDTOGBOYHHCNVDT-MUUNZHRXSA-N
MW633.73 g/mol
LogP4.94
Rot. Bonds13

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-pyridinyl]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-pyridinyl]propanoic acid (PubChem CID 59162227) has the molecular formula C32H38F3N3O5S and a molecular weight of 633.73 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-pyridinyl]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-pyridinyl]propanoic acid
PubChem CID59162227
Molecular FormulaC32H38F3N3O5S
Molecular Weight633.73 g/mol
Exact Mass633.25
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-pyridinyl]propanoic acid
SMILESCN(C[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1)S(=O)(=O)c1cc(-c2ccc(CCC(=O)O)nc2)cc(C(F)(F)F)c1
InChIInChI=1S/C32H38F3N3O5S/c1-31(2,17-21-12-22-6-4-5-7-23(22)13-21)37-19-28(39)20-38(3)44(42,43)29-15-25(14-26(16-29)32(33,34)35)24-8-9-27(36-18-24)10-11-30(40)41/h4-9,14-16,18,21,28,37,39H,10-13,17,19-20H2,1-3H3,(H,40,41)/t28-/m1/s1
InChIKeyDTOGBOYHHCNVDT-MUUNZHRXSA-N
XLogP4.94
TPSA119.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.73
LogP ≤ 54.94
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-pyridinyl]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-pyridinyl]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-pyridinyl]propanoic acid (CID 59162227) 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-pyridinyl]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-pyridinyl]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-pyridinyl]propanoic acid is CN(C[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1)S(=O)(=O)c1cc(-c2ccc(CCC(=O)O)nc2)cc(C(F)(F)F)c1.
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-pyridinyl]propanoic acid?
The InChIKey is DTOGBOYHHCNVDT-MUUNZHRXSA-N. The full InChI is InChI=1S/C32H38F3N3O5S/c1-31(2,17-21-12-22-6-4-5-7-23(22)13-21)37-19-28(39)20-38(3)44(42,43)29-15-25(14-26(16-29)32(33,34)35)24-8-9-27(36-18-24)10-11-30(40)41/h4-9,14-16,18,21,28,37,39H,10-13,17,19-20H2,1-3H3,(H,40,41)/t28-/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-pyridinyl]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-pyridinyl]propanoic acid has a molecular weight of 633.73 g/mol, XLogP of 4.94, 13 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-pyridinyl]propanoic acid is sourced from PubChem (CID 59162227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).