2-[[(2R)-6-oxo-2-(2-phenylethyl)-2-propyl-5-[(1R)-1-[3-[[5-(trifluoromethyl)-2-pyridinyl]sulfonylamino]phenyl]propyl]-3H-pyran-4-yl]oxy]acetic acid

C33H35F3N2O7S — CID 58969792

About 2-[[(2R)-6-oxo-2-(2-phenylethyl)-2-propyl-5-[(1R)-1-[3-[[5-(trifluoromethyl)-2-pyridinyl]sulfonylamino]phenyl]propyl]-3H-pyran-4-yl]oxy]acetic acid

2-[[(2R)-6-oxo-2-(2-phenylethyl)-2-propyl-5-[(1R)-1-[3-[[5-(trifluoromethyl)-2-pyridinyl]sulfonylamino]phenyl]propyl]-3H-pyran-4-yl]oxy]acetic acid (PubChem CID 58969792) has the molecular formula C33H35F3N2O7S and a molecular weight of 660.71 g/mol. Its IUPAC name is 2-[[(2R)-6-oxo-2-(2-phenylethyl)-2-propyl-5-[(1R)-1-[3-[[5-(trifluoromethyl)-2-pyridinyl]sulfonylamino]phenyl]propyl]-3H-pyran-4-yl]oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[[(2R)-6-oxo-2-(2-phenylethyl)-2-propyl-5-[(1R)-1-[3-[[5-(trifluoromethyl)-2-pyridinyl]sulfonylamino]phenyl]propyl]-3H-pyran-4-yl]oxy]acetic acid
• PubChem CID: 58969792
• Molecular Formula: C33H35F3N2O7S
• Molecular Weight: 660.71 g/mol
• Exact Mass: 660.21
• IUPAC Name: 2-[[(2R)-6-oxo-2-(2-phenylethyl)-2-propyl-5-[(1R)-1-[3-[[5-(trifluoromethyl)-2-pyridinyl]sulfonylamino]phenyl]propyl]-3H-pyran-4-yl]oxy]acetic acid
• SMILES: CCC[C@@]1(CCc2ccccc2)CC(OCC(=O)O)=C([C@H](CC)c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)C(=O)O1
• InChI: InChI=1S/C33H35F3N2O7S/c1-3-16-32(17-15-22-9-6-5-7-10-22)19-27(44-21-29(39)40)30(31(41)45-32)26(4-2)23-11-8-12-25(18-23)38-46(42,43)28-14-13-24(20-37-28)33(34,35)36/h5-14,18,20,26,38H,3-4,15-17,19,21H2,1-2H3,(H,39,40)/t26-,32-/m1/s1
• InChIKey: WKHXEKKABBLZGN-HVIPQOSHSA-N
• XLogP: 6.87
• TPSA: 131.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.71
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-6-oxo-2-(2-phenylethyl)-2-propyl-5-[(1R)-1-[3-[[5-(trifluoromethyl)-2-pyridinyl]sulfonylamino]phenyl]propyl]-3H-pyran-4-yl]oxy]acetic acid?

The IUPAC name of 2-[[(2R)-6-oxo-2-(2-phenylethyl)-2-propyl-5-[(1R)-1-[3-[[5-(trifluoromethyl)-2-pyridinyl]sulfonylamino]phenyl]propyl]-3H-pyran-4-yl]oxy]acetic acid (CID 58969792) is 2-[[(2R)-6-oxo-2-(2-phenylethyl)-2-propyl-5-[(1R)-1-[3-[[5-(trifluoromethyl)-2-pyridinyl]sulfonylamino]phenyl]propyl]-3H-pyran-4-yl]oxy]acetic acid.

What is the SMILES notation for 2-[[(2R)-6-oxo-2-(2-phenylethyl)-2-propyl-5-[(1R)-1-[3-[[5-(trifluoromethyl)-2-pyridinyl]sulfonylamino]phenyl]propyl]-3H-pyran-4-yl]oxy]acetic acid?

The canonical SMILES for 2-[[(2R)-6-oxo-2-(2-phenylethyl)-2-propyl-5-[(1R)-1-[3-[[5-(trifluoromethyl)-2-pyridinyl]sulfonylamino]phenyl]propyl]-3H-pyran-4-yl]oxy]acetic acid is CCC[C@@]1(CCc2ccccc2)CC(OCC(=O)O)=C([C@H](CC)c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)C(=O)O1.

What is the InChIKey of 2-[[(2R)-6-oxo-2-(2-phenylethyl)-2-propyl-5-[(1R)-1-[3-[[5-(trifluoromethyl)-2-pyridinyl]sulfonylamino]phenyl]propyl]-3H-pyran-4-yl]oxy]acetic acid?

The InChIKey is WKHXEKKABBLZGN-HVIPQOSHSA-N. The full InChI is InChI=1S/C33H35F3N2O7S/c1-3-16-32(17-15-22-9-6-5-7-10-22)19-27(44-21-29(39)40)30(31(41)45-32)26(4-2)23-11-8-12-25(18-23)38-46(42,43)28-14-13-24(20-37-28)33(34,35)36/h5-14,18,20,26,38H,3-4,15-17,19,21H2,1-2H3,(H,39,40)/t26-,32-/m1/s1.

What are the key properties of 2-[[(2R)-6-oxo-2-(2-phenylethyl)-2-propyl-5-[(1R)-1-[3-[[5-(trifluoromethyl)-2-pyridinyl]sulfonylamino]phenyl]propyl]-3H-pyran-4-yl]oxy]acetic acid?

2-[[(2R)-6-oxo-2-(2-phenylethyl)-2-propyl-5-[(1R)-1-[3-[[5-(trifluoromethyl)-2-pyridinyl]sulfonylamino]phenyl]propyl]-3H-pyran-4-yl]oxy]acetic acid has a molecular weight of 660.71 g/mol, XLogP of 6.87, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-6-oxo-2-(2-phenylethyl)-2-propyl-5-[(1R)-1-[3-[[5-(trifluoromethyl)-2-pyridinyl]sulfonylamino]phenyl]propyl]-3H-pyran-4-yl]oxy]acetic acid is sourced from PubChem (CID 58969792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).