2-[[6-[2-(4-hex-2-en-2-ylphenyl)-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid

C31H38N4O6S — CID 70816067

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

2-[[6-[2-(4-hex-2-en-2-ylphenyl)-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (PubChem CID 70816067) has the molecular formula C31H38N4O6S and a molecular weight of 594.73 g/mol. Its IUPAC name is 2-[[6-[2-(4-hex-2-en-2-ylphenyl)-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[6-[2-(4-hex-2-en-2-ylphenyl)-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
• PubChem CID: 70816067
• Molecular Formula: C31H38N4O6S
• Molecular Weight: 594.73 g/mol
• Exact Mass: 594.25
• IUPAC Name: 2-[[6-[2-(4-hex-2-en-2-ylphenyl)-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
• SMILES: CCCC=C(C)c1ccc(CC(NS(=O)(=O)c2ccccn2)c2cccc(N(CC(=O)O)C(=O)OC(C)(C)C)n2)cc1
• InChI: InChI=1S/C31H38N4O6S/c1-6-7-11-22(2)24-17-15-23(16-18-24)20-26(34-42(39,40)28-14-8-9-19-32-28)25-12-10-13-27(33-25)35(21-29(36)37)30(38)41-31(3,4)5/h8-19,26,34H,6-7,20-21H2,1-5H3,(H,36,37)
• InChIKey: DJBXDKWKRILVFU-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 138.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.73
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[2-(4-hex-2-en-2-ylphenyl)-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?

The IUPAC name of 2-[[6-[2-(4-hex-2-en-2-ylphenyl)-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (CID 70816067) is 2-[[6-[2-(4-hex-2-en-2-ylphenyl)-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-hex-2-en-2-ylphenyl)-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?

The canonical SMILES for 2-[[6-[2-(4-hex-2-en-2-ylphenyl)-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is CCCC=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-hex-2-en-2-ylphenyl)-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?

The InChIKey is DJBXDKWKRILVFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O6S/c1-6-7-11-22(2)24-17-15-23(16-18-24)20-26(34-42(39,40)28-14-8-9-19-32-28)25-12-10-13-27(33-25)35(21-29(36)37)30(38)41-31(3,4)5/h8-19,26,34H,6-7,20-21H2,1-5H3,(H,36,37).

What are the key properties of 2-[[6-[2-(4-hex-2-en-2-ylphenyl)-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?

2-[[6-[2-(4-hex-2-en-2-ylphenyl)-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid has a molecular weight of 594.73 g/mol, XLogP of 5.77, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[2-(4-hex-2-en-2-ylphenyl)-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is sourced from PubChem (CID 70816067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).