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

C32H41FN4O6S — CID 70815671

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

2-[[6-[[[2-fluoro-4-(2-methylhexan-2-yl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (PubChem CID 70815671) has the molecular formula C32H41FN4O6S and a molecular weight of 628.77 g/mol. Its IUPAC name is 2-[[6-[[[2-fluoro-4-(2-methylhexan-2-yl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[6-[[[2-fluoro-4-(2-methylhexan-2-yl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
• PubChem CID: 70815671
• Molecular Formula: C32H41FN4O6S
• Molecular Weight: 628.77 g/mol
• Exact Mass: 628.27
• IUPAC Name: 2-[[6-[[[2-fluoro-4-(2-methylhexan-2-yl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
• SMILES: CCCCC(C)(C)c1ccc(CN(Cc2cccc(N(CC(=O)O)C(=O)OC(C)(C)C)n2)S(=O)(=O)c2ccccn2)c(F)c1
• InChI: InChI=1S/C32H41FN4O6S/c1-7-8-17-32(5,6)24-16-15-23(26(33)19-24)20-36(44(41,42)28-14-9-10-18-34-28)21-25-12-11-13-27(35-25)37(22-29(38)39)30(40)43-31(2,3)4/h9-16,18-19H,7-8,17,20-22H2,1-6H3,(H,38,39)
• InChIKey: ACWWSGKNVPGTSM-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 130.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.77
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[[2-fluoro-4-(2-methylhexan-2-yl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?

The IUPAC name of 2-[[6-[[[2-fluoro-4-(2-methylhexan-2-yl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (CID 70815671) is 2-[[6-[[[2-fluoro-4-(2-methylhexan-2-yl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid.

What is the SMILES notation for 2-[[6-[[[2-fluoro-4-(2-methylhexan-2-yl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?

The canonical SMILES for 2-[[6-[[[2-fluoro-4-(2-methylhexan-2-yl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is CCCCC(C)(C)c1ccc(CN(Cc2cccc(N(CC(=O)O)C(=O)OC(C)(C)C)n2)S(=O)(=O)c2ccccn2)c(F)c1.

What is the InChIKey of 2-[[6-[[[2-fluoro-4-(2-methylhexan-2-yl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?

The InChIKey is ACWWSGKNVPGTSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41FN4O6S/c1-7-8-17-32(5,6)24-16-15-23(26(33)19-24)20-36(44(41,42)28-14-9-10-18-34-28)21-25-12-11-13-27(35-25)37(22-29(38)39)30(40)43-31(2,3)4/h9-16,18-19H,7-8,17,20-22H2,1-6H3,(H,38,39).

What are the key properties of 2-[[6-[[[2-fluoro-4-(2-methylhexan-2-yl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?

2-[[6-[[[2-fluoro-4-(2-methylhexan-2-yl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid has a molecular weight of 628.77 g/mol, XLogP of 6.30, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[[[2-fluoro-4-(2-methylhexan-2-yl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is sourced from PubChem (CID 70815671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).