2-[[1-[5-bromo-6-[2-(6-phenylpyridazin-3-yl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]-3,3-dimethylbutanoic acid

C33H37BrN6O6S — CID 66717750

About 2-[[1-[5-bromo-6-[2-(6-phenylpyridazin-3-yl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]-3,3-dimethylbutanoic acid

2-[[1-[5-bromo-6-[2-(6-phenylpyridazin-3-yl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]-3,3-dimethylbutanoic acid (PubChem CID 66717750) has the molecular formula C33H37BrN6O6S and a molecular weight of 725.67 g/mol. Its IUPAC name is 2-[[1-[5-bromo-6-[2-(6-phenylpyridazin-3-yl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]-3,3-dimethylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[1-[5-bromo-6-[2-(6-phenylpyridazin-3-yl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]-3,3-dimethylbutanoic acid
• PubChem CID: 66717750
• Molecular Formula: C33H37BrN6O6S
• Molecular Weight: 725.67 g/mol
• Exact Mass: 724.17
• IUPAC Name: 2-[[1-[5-bromo-6-[2-(6-phenylpyridazin-3-yl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]-3,3-dimethylbutanoic acid
• SMILES: CC(C)(Cc1ccc(Br)c(C(Cc2ccc(-c3ccccc3)nn2)NS(=O)(=O)c2cccnc2)n1)OC(=O)NC(C(=O)O)C(C)(C)C
• InChI: InChI=1S/C33H37BrN6O6S/c1-32(2,3)29(30(41)42)37-31(43)46-33(4,5)19-23-13-15-25(34)28(36-23)27(40-47(44,45)24-12-9-17-35-20-24)18-22-14-16-26(39-38-22)21-10-7-6-8-11-21/h6-17,20,27,29,40H,18-19H2,1-5H3,(H,37,43)(H,41,42)
• InChIKey: ZZLWEMCIXFMNQJ-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 173.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.67
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[5-bromo-6-[2-(6-phenylpyridazin-3-yl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]-3,3-dimethylbutanoic acid?

The IUPAC name of 2-[[1-[5-bromo-6-[2-(6-phenylpyridazin-3-yl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]-3,3-dimethylbutanoic acid (CID 66717750) is 2-[[1-[5-bromo-6-[2-(6-phenylpyridazin-3-yl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]-3,3-dimethylbutanoic acid.

What is the SMILES notation for 2-[[1-[5-bromo-6-[2-(6-phenylpyridazin-3-yl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]-3,3-dimethylbutanoic acid?

The canonical SMILES for 2-[[1-[5-bromo-6-[2-(6-phenylpyridazin-3-yl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]-3,3-dimethylbutanoic acid is CC(C)(Cc1ccc(Br)c(C(Cc2ccc(-c3ccccc3)nn2)NS(=O)(=O)c2cccnc2)n1)OC(=O)NC(C(=O)O)C(C)(C)C.

What is the InChIKey of 2-[[1-[5-bromo-6-[2-(6-phenylpyridazin-3-yl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]-3,3-dimethylbutanoic acid?

The InChIKey is ZZLWEMCIXFMNQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37BrN6O6S/c1-32(2,3)29(30(41)42)37-31(43)46-33(4,5)19-23-13-15-25(34)28(36-23)27(40-47(44,45)24-12-9-17-35-20-24)18-22-14-16-26(39-38-22)21-10-7-6-8-11-21/h6-17,20,27,29,40H,18-19H2,1-5H3,(H,37,43)(H,41,42).

What are the key properties of 2-[[1-[5-bromo-6-[2-(6-phenylpyridazin-3-yl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]-3,3-dimethylbutanoic acid?

2-[[1-[5-bromo-6-[2-(6-phenylpyridazin-3-yl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]-3,3-dimethylbutanoic acid has a molecular weight of 725.67 g/mol, XLogP of 5.51, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[5-bromo-6-[2-(6-phenylpyridazin-3-yl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 66717750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).