2-[[6-[1-amino-2-(4-pyridazin-4-ylphenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid

C29H30N6O6S — CID 66717934

About 2-[[6-[1-amino-2-(4-pyridazin-4-ylphenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid

2-[[6-[1-amino-2-(4-pyridazin-4-ylphenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (PubChem CID 66717934) has the molecular formula C29H30N6O6S and a molecular weight of 590.66 g/mol. Its IUPAC name is 2-[[6-[1-amino-2-(4-pyridazin-4-ylphenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[6-[1-amino-2-(4-pyridazin-4-ylphenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
• PubChem CID: 66717934
• Molecular Formula: C29H30N6O6S
• Molecular Weight: 590.66 g/mol
• Exact Mass: 590.19
• IUPAC Name: 2-[[6-[1-amino-2-(4-pyridazin-4-ylphenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
• SMILES: CC(C)(C)OC(=O)N(CC(=O)O)c1cccc(C(N)(Cc2ccc(-c3ccnnc3)cc2)S(=O)(=O)c2cccnc2)n1
• InChI: InChI=1S/C29H30N6O6S/c1-28(2,3)41-27(38)35(19-26(36)37)25-8-4-7-24(34-25)29(30,42(39,40)23-6-5-14-31-18-23)16-20-9-11-21(12-10-20)22-13-15-32-33-17-22/h4-15,17-18H,16,19,30H2,1-3H3,(H,36,37)
• InChIKey: ARXYTGUECDNUMA-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 178.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.66
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[1-amino-2-(4-pyridazin-4-ylphenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?

The IUPAC name of 2-[[6-[1-amino-2-(4-pyridazin-4-ylphenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (CID 66717934) is 2-[[6-[1-amino-2-(4-pyridazin-4-ylphenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid.

What is the SMILES notation for 2-[[6-[1-amino-2-(4-pyridazin-4-ylphenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?

The canonical SMILES for 2-[[6-[1-amino-2-(4-pyridazin-4-ylphenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is CC(C)(C)OC(=O)N(CC(=O)O)c1cccc(C(N)(Cc2ccc(-c3ccnnc3)cc2)S(=O)(=O)c2cccnc2)n1.

What is the InChIKey of 2-[[6-[1-amino-2-(4-pyridazin-4-ylphenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?

The InChIKey is ARXYTGUECDNUMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O6S/c1-28(2,3)41-27(38)35(19-26(36)37)25-8-4-7-24(34-25)29(30,42(39,40)23-6-5-14-31-18-23)16-20-9-11-21(12-10-20)22-13-15-32-33-17-22/h4-15,17-18H,16,19,30H2,1-3H3,(H,36,37).

What are the key properties of 2-[[6-[1-amino-2-(4-pyridazin-4-ylphenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?

2-[[6-[1-amino-2-(4-pyridazin-4-ylphenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid has a molecular weight of 590.66 g/mol, XLogP of 3.59, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[1-amino-2-(4-pyridazin-4-ylphenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is sourced from PubChem (CID 66717934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).