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

C31H31FN4O6S — CID 68649895

IUPAC2-[[6-[1-amino-2-[4-(4-fluorophenyl)phenyl]-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)N(CC(=O)O)c1cccc(C(N)(Cc2ccc(-c3ccc(F)cc3)cc2)S(=O)(=O)c2cccnc2)n1
InChIInChI=1S/C31H31FN4O6S/c1-30(2,3)42-29(39)36(20-28(37)38)27-8-4-7-26(35-27)31(33,43(40,41)25-6-5-17-34-19-25)18-21-9-11-22(12-10-21)23-13-15-24(32)16-14-23/h4-17,19H,18,20,33H2,1-3H3,(H,37,38)
InChIKeyBAKGVGKXUQZZQN-UHFFFAOYSA-N
MW606.68 g/mol
LogP4.94
Rot. Bonds9

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

2-[[6-[1-amino-2-[4-(4-fluorophenyl)phenyl]-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (PubChem CID 68649895) has the molecular formula C31H31FN4O6S and a molecular weight of 606.68 g/mol. Its IUPAC name is 2-[[6-[1-amino-2-[4-(4-fluorophenyl)phenyl]-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[6-[1-amino-2-[4-(4-fluorophenyl)phenyl]-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
PubChem CID68649895
Molecular FormulaC31H31FN4O6S
Molecular Weight606.68 g/mol
Exact Mass606.19
IUPAC Name2-[[6-[1-amino-2-[4-(4-fluorophenyl)phenyl]-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)N(CC(=O)O)c1cccc(C(N)(Cc2ccc(-c3ccc(F)cc3)cc2)S(=O)(=O)c2cccnc2)n1
InChIInChI=1S/C31H31FN4O6S/c1-30(2,3)42-29(39)36(20-28(37)38)27-8-4-7-26(35-27)31(33,43(40,41)25-6-5-17-34-19-25)18-21-9-11-22(12-10-21)23-13-15-24(32)16-14-23/h4-17,19H,18,20,33H2,1-3H3,(H,37,38)
InChIKeyBAKGVGKXUQZZQN-UHFFFAOYSA-N
XLogP4.94
TPSA152.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.68
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[1-amino-2-[4-(4-fluorophenyl)phenyl]-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The IUPAC name of 2-[[6-[1-amino-2-[4-(4-fluorophenyl)phenyl]-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (CID 68649895) is 2-[[6-[1-amino-2-[4-(4-fluorophenyl)phenyl]-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[6-[1-amino-2-[4-(4-fluorophenyl)phenyl]-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The canonical SMILES for 2-[[6-[1-amino-2-[4-(4-fluorophenyl)phenyl]-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is CC(C)(C)OC(=O)N(CC(=O)O)c1cccc(C(N)(Cc2ccc(-c3ccc(F)cc3)cc2)S(=O)(=O)c2cccnc2)n1.
What is the InChIKey of 2-[[6-[1-amino-2-[4-(4-fluorophenyl)phenyl]-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The InChIKey is BAKGVGKXUQZZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN4O6S/c1-30(2,3)42-29(39)36(20-28(37)38)27-8-4-7-26(35-27)31(33,43(40,41)25-6-5-17-34-19-25)18-21-9-11-22(12-10-21)23-13-15-24(32)16-14-23/h4-17,19H,18,20,33H2,1-3H3,(H,37,38).
What are the key properties of 2-[[6-[1-amino-2-[4-(4-fluorophenyl)phenyl]-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
2-[[6-[1-amino-2-[4-(4-fluorophenyl)phenyl]-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid has a molecular weight of 606.68 g/mol, XLogP of 4.94, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[1-amino-2-[4-(4-fluorophenyl)phenyl]-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is sourced from PubChem (CID 68649895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).