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

C32H41FN4O6S — CID 70815849

IUPAC2-[[6-[1-amino-2-[3-fluoro-4-(2-methylhexan-2-yl)phenyl]-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
SMILESCCCCC(C)(C)c1ccc(CC(N)(c2cccc(N(CC(=O)O)C(=O)OC(C)(C)C)n2)S(=O)(=O)c2ccccn2)cc1F
InChIInChI=1S/C32H41FN4O6S/c1-7-8-17-31(5,6)23-16-15-22(19-24(23)33)20-32(34,44(41,42)27-14-9-10-18-35-27)25-12-11-13-26(36-25)37(21-28(38)39)29(40)43-30(2,3)4/h9-16,18-19H,7-8,17,20-21,34H2,1-6H3,(H,38,39)
InChIKeyXDYQJSWTUQZOBW-UHFFFAOYSA-N
MW628.77 g/mol
LogP5.74
Rot. Bonds12

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

2-[[6-[1-amino-2-[3-fluoro-4-(2-methylhexan-2-yl)phenyl]-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (PubChem CID 70815849) has the molecular formula C32H41FN4O6S and a molecular weight of 628.77 g/mol. Its IUPAC name is 2-[[6-[1-amino-2-[3-fluoro-4-(2-methylhexan-2-yl)phenyl]-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[6-[1-amino-2-[3-fluoro-4-(2-methylhexan-2-yl)phenyl]-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
PubChem CID70815849
Molecular FormulaC32H41FN4O6S
Molecular Weight628.77 g/mol
Exact Mass628.27
IUPAC Name2-[[6-[1-amino-2-[3-fluoro-4-(2-methylhexan-2-yl)phenyl]-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
SMILESCCCCC(C)(C)c1ccc(CC(N)(c2cccc(N(CC(=O)O)C(=O)OC(C)(C)C)n2)S(=O)(=O)c2ccccn2)cc1F
InChIInChI=1S/C32H41FN4O6S/c1-7-8-17-31(5,6)23-16-15-22(19-24(23)33)20-32(34,44(41,42)27-14-9-10-18-35-27)25-12-11-13-26(36-25)37(21-28(38)39)29(40)43-30(2,3)4/h9-16,18-19H,7-8,17,20-21,34H2,1-6H3,(H,38,39)
InChIKeyXDYQJSWTUQZOBW-UHFFFAOYSA-N
XLogP5.74
TPSA152.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.77
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[6-[1-amino-2-[3-fluoro-4-(2-methylhexan-2-yl)phenyl]-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[1-amino-2-[3-fluoro-4-(2-methylhexan-2-yl)phenyl]-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The IUPAC name of 2-[[6-[1-amino-2-[3-fluoro-4-(2-methylhexan-2-yl)phenyl]-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (CID 70815849) is 2-[[6-[1-amino-2-[3-fluoro-4-(2-methylhexan-2-yl)phenyl]-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[6-[1-amino-2-[3-fluoro-4-(2-methylhexan-2-yl)phenyl]-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The canonical SMILES for 2-[[6-[1-amino-2-[3-fluoro-4-(2-methylhexan-2-yl)phenyl]-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is CCCCC(C)(C)c1ccc(CC(N)(c2cccc(N(CC(=O)O)C(=O)OC(C)(C)C)n2)S(=O)(=O)c2ccccn2)cc1F.
What is the InChIKey of 2-[[6-[1-amino-2-[3-fluoro-4-(2-methylhexan-2-yl)phenyl]-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The InChIKey is XDYQJSWTUQZOBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41FN4O6S/c1-7-8-17-31(5,6)23-16-15-22(19-24(23)33)20-32(34,44(41,42)27-14-9-10-18-35-27)25-12-11-13-26(36-25)37(21-28(38)39)29(40)43-30(2,3)4/h9-16,18-19H,7-8,17,20-21,34H2,1-6H3,(H,38,39).
What are the key properties of 2-[[6-[1-amino-2-[3-fluoro-4-(2-methylhexan-2-yl)phenyl]-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
2-[[6-[1-amino-2-[3-fluoro-4-(2-methylhexan-2-yl)phenyl]-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid has a molecular weight of 628.77 g/mol, XLogP of 5.74, 12 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-[3-fluoro-4-(2-methylhexan-2-yl)phenyl]-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is sourced from PubChem (CID 70815849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).