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

C32H42N4O6S — CID 70815814

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

2-[[6-[2-[4-(2,2-dimethylpentyl)phenyl]-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (PubChem CID 70815814) has the molecular formula C32H42N4O6S and a molecular weight of 610.78 g/mol. Its IUPAC name is 2-[[6-[2-[4-(2,2-dimethylpentyl)phenyl]-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[6-[2-[4-(2,2-dimethylpentyl)phenyl]-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
• PubChem CID: 70815814
• Molecular Formula: C32H42N4O6S
• Molecular Weight: 610.78 g/mol
• Exact Mass: 610.28
• IUPAC Name: 2-[[6-[2-[4-(2,2-dimethylpentyl)phenyl]-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
• SMILES: CCCC(C)(C)Cc1ccc(CC(NS(=O)(=O)c2ccccn2)c2cccc(N(CC(=O)O)C(=O)OC(C)(C)C)n2)cc1
• InChI: InChI=1S/C32H42N4O6S/c1-7-18-32(5,6)21-24-16-14-23(15-17-24)20-26(35-43(40,41)28-13-8-9-19-33-28)25-11-10-12-27(34-25)36(22-29(37)38)30(39)42-31(2,3)4/h8-17,19,26,35H,7,18,20-22H2,1-6H3,(H,37,38)
• InChIKey: MJJAFQVZHXALJX-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 138.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.78
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[[6-[2-[4-(2,2-dimethylpentyl)phenyl]-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (CID 70815814) is 2-[[6-[2-[4-(2,2-dimethylpentyl)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-(2,2-dimethylpentyl)phenyl]-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?

The canonical SMILES for 2-[[6-[2-[4-(2,2-dimethylpentyl)phenyl]-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is CCCC(C)(C)Cc1ccc(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-(2,2-dimethylpentyl)phenyl]-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?

The InChIKey is MJJAFQVZHXALJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N4O6S/c1-7-18-32(5,6)21-24-16-14-23(15-17-24)20-26(35-43(40,41)28-13-8-9-19-33-28)25-11-10-12-27(34-25)36(22-29(37)38)30(39)42-31(2,3)4/h8-17,19,26,35H,7,18,20-22H2,1-6H3,(H,37,38).

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

2-[[6-[2-[4-(2,2-dimethylpentyl)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 5.93, 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-(2,2-dimethylpentyl)phenyl]-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is sourced from PubChem (CID 70815814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).