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

C31H31FN4O6S — CID 68649896

IUPAC2-[[6-[[[4-(4-fluorophenyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)N(CC(=O)O)c1cccc(CN(Cc2ccc(-c3ccc(F)cc3)cc2)S(=O)(=O)c2cccnc2)n1
InChIInChI=1S/C31H31FN4O6S/c1-31(2,3)42-30(39)36(21-29(37)38)28-8-4-6-26(34-28)20-35(43(40,41)27-7-5-17-33-18-27)19-22-9-11-23(12-10-22)24-13-15-25(32)16-14-24/h4-18H,19-21H2,1-3H3,(H,37,38)
InChIKeyYPPOHJRXPQBTBO-UHFFFAOYSA-N
MW606.68 g/mol
LogP5.50
Rot. Bonds10

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

2-[[6-[[[4-(4-fluorophenyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (PubChem CID 68649896) has the molecular formula C31H31FN4O6S and a molecular weight of 606.68 g/mol. Its IUPAC name is 2-[[6-[[[4-(4-fluorophenyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[6-[[[4-(4-fluorophenyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
PubChem CID68649896
Molecular FormulaC31H31FN4O6S
Molecular Weight606.68 g/mol
Exact Mass606.19
IUPAC Name2-[[6-[[[4-(4-fluorophenyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)N(CC(=O)O)c1cccc(CN(Cc2ccc(-c3ccc(F)cc3)cc2)S(=O)(=O)c2cccnc2)n1
InChIInChI=1S/C31H31FN4O6S/c1-31(2,3)42-30(39)36(21-29(37)38)28-8-4-6-26(34-28)20-35(43(40,41)27-7-5-17-33-18-27)19-22-9-11-23(12-10-22)24-13-15-25(32)16-14-24/h4-18H,19-21H2,1-3H3,(H,37,38)
InChIKeyYPPOHJRXPQBTBO-UHFFFAOYSA-N
XLogP5.50
TPSA130.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.68
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[[4-(4-fluorophenyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The IUPAC name of 2-[[6-[[[4-(4-fluorophenyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (CID 68649896) is 2-[[6-[[[4-(4-fluorophenyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[6-[[[4-(4-fluorophenyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The canonical SMILES for 2-[[6-[[[4-(4-fluorophenyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is CC(C)(C)OC(=O)N(CC(=O)O)c1cccc(CN(Cc2ccc(-c3ccc(F)cc3)cc2)S(=O)(=O)c2cccnc2)n1.
What is the InChIKey of 2-[[6-[[[4-(4-fluorophenyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The InChIKey is YPPOHJRXPQBTBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN4O6S/c1-31(2,3)42-30(39)36(21-29(37)38)28-8-4-6-26(34-28)20-35(43(40,41)27-7-5-17-33-18-27)19-22-9-11-23(12-10-22)24-13-15-25(32)16-14-24/h4-18H,19-21H2,1-3H3,(H,37,38).
What are the key properties of 2-[[6-[[[4-(4-fluorophenyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
2-[[6-[[[4-(4-fluorophenyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid has a molecular weight of 606.68 g/mol, XLogP of 5.50, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[[[4-(4-fluorophenyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is sourced from PubChem (CID 68649896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).