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

C32H42N4O6S — CID 70816438

IUPAC2-[[6-[2-[4-(2-methylhexan-2-yl)phenyl]-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
SMILESCCCCC(C)(C)c1ccc(CC(NS(=O)(=O)c2ccccn2)c2cccc(N(CC(=O)O)C(=O)OC(C)(C)C)n2)cc1
InChIInChI=1S/C32H42N4O6S/c1-7-8-19-32(5,6)24-17-15-23(16-18-24)21-26(35-43(40,41)28-14-9-10-20-33-28)25-12-11-13-27(34-25)36(22-29(37)38)30(39)42-31(2,3)4/h9-18,20,26,35H,7-8,19,21-22H2,1-6H3,(H,37,38)
InChIKeyXHEWYKVHHNWEGT-UHFFFAOYSA-N
MW610.78 g/mol
LogP6.03
Rot. Bonds13

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

2-[[6-[2-[4-(2-methylhexan-2-yl)phenyl]-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (PubChem CID 70816438) has the molecular formula C32H42N4O6S and a molecular weight of 610.78 g/mol. Its IUPAC name is 2-[[6-[2-[4-(2-methylhexan-2-yl)phenyl]-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[6-[2-[4-(2-methylhexan-2-yl)phenyl]-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
PubChem CID70816438
Molecular FormulaC32H42N4O6S
Molecular Weight610.78 g/mol
Exact Mass610.28
IUPAC Name2-[[6-[2-[4-(2-methylhexan-2-yl)phenyl]-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
SMILESCCCCC(C)(C)c1ccc(CC(NS(=O)(=O)c2ccccn2)c2cccc(N(CC(=O)O)C(=O)OC(C)(C)C)n2)cc1
InChIInChI=1S/C32H42N4O6S/c1-7-8-19-32(5,6)24-17-15-23(16-18-24)21-26(35-43(40,41)28-14-9-10-20-33-28)25-12-11-13-27(34-25)36(22-29(37)38)30(39)42-31(2,3)4/h9-18,20,26,35H,7-8,19,21-22H2,1-6H3,(H,37,38)
InChIKeyXHEWYKVHHNWEGT-UHFFFAOYSA-N
XLogP6.03
TPSA138.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.78
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[2-[4-(2-methylhexan-2-yl)phenyl]-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The IUPAC name of 2-[[6-[2-[4-(2-methylhexan-2-yl)phenyl]-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (CID 70816438) is 2-[[6-[2-[4-(2-methylhexan-2-yl)phenyl]-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[6-[2-[4-(2-methylhexan-2-yl)phenyl]-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The canonical SMILES for 2-[[6-[2-[4-(2-methylhexan-2-yl)phenyl]-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is CCCCC(C)(C)c1ccc(CC(NS(=O)(=O)c2ccccn2)c2cccc(N(CC(=O)O)C(=O)OC(C)(C)C)n2)cc1.
What is the InChIKey of 2-[[6-[2-[4-(2-methylhexan-2-yl)phenyl]-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The InChIKey is XHEWYKVHHNWEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N4O6S/c1-7-8-19-32(5,6)24-17-15-23(16-18-24)21-26(35-43(40,41)28-14-9-10-20-33-28)25-12-11-13-27(34-25)36(22-29(37)38)30(39)42-31(2,3)4/h9-18,20,26,35H,7-8,19,21-22H2,1-6H3,(H,37,38).
What are the key properties of 2-[[6-[2-[4-(2-methylhexan-2-yl)phenyl]-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
2-[[6-[2-[4-(2-methylhexan-2-yl)phenyl]-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid has a molecular weight of 610.78 g/mol, XLogP of 6.03, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[2-[4-(2-methylhexan-2-yl)phenyl]-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is sourced from PubChem (CID 70816438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).