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

C25H30N4O4S — CID 70815596

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

2-[[6-[2-[4-(2-methylbutan-2-yl)phenyl]-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid (PubChem CID 70815596) has the molecular formula C25H30N4O4S and a molecular weight of 482.61 g/mol. Its IUPAC name is 2-[[6-[2-[4-(2-methylbutan-2-yl)phenyl]-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[6-[2-[4-(2-methylbutan-2-yl)phenyl]-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid
• PubChem CID: 70815596
• Molecular Formula: C25H30N4O4S
• Molecular Weight: 482.61 g/mol
• Exact Mass: 482.20
• IUPAC Name: 2-[[6-[2-[4-(2-methylbutan-2-yl)phenyl]-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid
• SMILES: CCC(C)(C)c1ccc(CC(NS(=O)(=O)c2ccccn2)c2cccc(NCC(=O)O)n2)cc1
• InChI: InChI=1S/C25H30N4O4S/c1-4-25(2,3)19-13-11-18(12-14-19)16-21(29-34(32,33)23-10-5-6-15-26-23)20-8-7-9-22(28-20)27-17-24(30)31/h5-15,21,29H,4,16-17H2,1-3H3,(H,27,28)(H,30,31)
• InChIKey: RUSFICCFOAQOTL-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 121.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.61
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[[6-[2-[4-(2-methylbutan-2-yl)phenyl]-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid (CID 70815596) is 2-[[6-[2-[4-(2-methylbutan-2-yl)phenyl]-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid.

What is the SMILES notation for 2-[[6-[2-[4-(2-methylbutan-2-yl)phenyl]-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid?

The canonical SMILES for 2-[[6-[2-[4-(2-methylbutan-2-yl)phenyl]-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid is CCC(C)(C)c1ccc(CC(NS(=O)(=O)c2ccccn2)c2cccc(NCC(=O)O)n2)cc1.

What is the InChIKey of 2-[[6-[2-[4-(2-methylbutan-2-yl)phenyl]-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid?

The InChIKey is RUSFICCFOAQOTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O4S/c1-4-25(2,3)19-13-11-18(12-14-19)16-21(29-34(32,33)23-10-5-6-15-26-23)20-8-7-9-22(28-20)27-17-24(30)31/h5-15,21,29H,4,16-17H2,1-3H3,(H,27,28)(H,30,31).

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

2-[[6-[2-[4-(2-methylbutan-2-yl)phenyl]-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid has a molecular weight of 482.61 g/mol, XLogP of 3.92, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[2-[4-(2-methylbutan-2-yl)phenyl]-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetic acid is sourced from PubChem (CID 70815596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).