2-[[6-[2-[4-(4-fluorophenyl)phenyl]-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid

C31H31FN4O6S — CID 68649898

About 2-[[6-[2-[4-(4-fluorophenyl)phenyl]-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid

2-[[6-[2-[4-(4-fluorophenyl)phenyl]-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (PubChem CID 68649898) has the molecular formula C31H31FN4O6S and a molecular weight of 606.68 g/mol. Its IUPAC name is 2-[[6-[2-[4-(4-fluorophenyl)phenyl]-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[6-[2-[4-(4-fluorophenyl)phenyl]-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
• PubChem CID: 68649898
• Molecular Formula: C31H31FN4O6S
• Molecular Weight: 606.68 g/mol
• Exact Mass: 606.19
• IUPAC Name: 2-[[6-[2-[4-(4-fluorophenyl)phenyl]-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
• SMILES: CC(C)(C)OC(=O)N(CC(=O)O)c1cccc(C(Cc2ccc(-c3ccc(F)cc3)cc2)NS(=O)(=O)c2cccnc2)n1
• InChI: InChI=1S/C31H31FN4O6S/c1-31(2,3)42-30(39)36(20-29(37)38)28-8-4-7-26(34-28)27(35-43(40,41)25-6-5-17-33-19-25)18-21-9-11-22(12-10-21)23-13-15-24(32)16-14-23/h4-17,19,27,35H,18,20H2,1-3H3,(H,37,38)
• InChIKey: YSOAZWXYISWAFL-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 138.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.68
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[2-[4-(4-fluorophenyl)phenyl]-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?

The IUPAC name of 2-[[6-[2-[4-(4-fluorophenyl)phenyl]-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (CID 68649898) is 2-[[6-[2-[4-(4-fluorophenyl)phenyl]-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid.

What is the SMILES notation for 2-[[6-[2-[4-(4-fluorophenyl)phenyl]-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?

The canonical SMILES for 2-[[6-[2-[4-(4-fluorophenyl)phenyl]-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is CC(C)(C)OC(=O)N(CC(=O)O)c1cccc(C(Cc2ccc(-c3ccc(F)cc3)cc2)NS(=O)(=O)c2cccnc2)n1.

What is the InChIKey of 2-[[6-[2-[4-(4-fluorophenyl)phenyl]-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?

The InChIKey is YSOAZWXYISWAFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN4O6S/c1-31(2,3)42-30(39)36(20-29(37)38)28-8-4-7-26(34-28)27(35-43(40,41)25-6-5-17-33-19-25)18-21-9-11-22(12-10-21)23-13-15-24(32)16-14-23/h4-17,19,27,35H,18,20H2,1-3H3,(H,37,38).

What are the key properties of 2-[[6-[2-[4-(4-fluorophenyl)phenyl]-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?

2-[[6-[2-[4-(4-fluorophenyl)phenyl]-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid has a molecular weight of 606.68 g/mol, XLogP of 5.37, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[2-[4-(4-fluorophenyl)phenyl]-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is sourced from PubChem (CID 68649898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).