2-[[5-bromo-6-[2-(6-phenylpyridazin-3-yl)-1-(pyridin-3-ylsulfonylamino)ethyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid

C34H37BrN6O7S — CID 66717751

About 2-[[5-bromo-6-[2-(6-phenylpyridazin-3-yl)-1-(pyridin-3-ylsulfonylamino)ethyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid

2-[[5-bromo-6-[2-(6-phenylpyridazin-3-yl)-1-(pyridin-3-ylsulfonylamino)ethyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid (PubChem CID 66717751) has the molecular formula C34H37BrN6O7S and a molecular weight of 753.68 g/mol. Its IUPAC name is 2-[[5-bromo-6-[2-(6-phenylpyridazin-3-yl)-1-(pyridin-3-ylsulfonylamino)ethyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[5-bromo-6-[2-(6-phenylpyridazin-3-yl)-1-(pyridin-3-ylsulfonylamino)ethyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid
• PubChem CID: 66717751
• Molecular Formula: C34H37BrN6O7S
• Molecular Weight: 753.68 g/mol
• Exact Mass: 752.16
• IUPAC Name: 2-[[5-bromo-6-[2-(6-phenylpyridazin-3-yl)-1-(pyridin-3-ylsulfonylamino)ethyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid
• SMILES: CC(C)(C)OC(=O)N(C(=O)c1ccc(Br)c(C(Cc2ccc(-c3ccccc3)nn2)NS(=O)(=O)c2cccnc2)n1)C(C(=O)O)C(C)(C)C
• InChI: InChI=1S/C34H37BrN6O7S/c1-33(2,3)29(31(43)44)41(32(45)48-34(4,5)6)30(42)26-17-15-24(35)28(37-26)27(40-49(46,47)23-13-10-18-36-20-23)19-22-14-16-25(39-38-22)21-11-8-7-9-12-21/h7-18,20,27,29,40H,19H2,1-6H3,(H,43,44)
• InChIKey: VOPRASSVALEOIW-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 181.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.68
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-[[5-bromo-6-[2-(6-phenylpyridazin-3-yl)-1-(pyridin-3-ylsulfonylamino)ethyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid (CID 66717751) is 2-[[5-bromo-6-[2-(6-phenylpyridazin-3-yl)-1-(pyridin-3-ylsulfonylamino)ethyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid.

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

The canonical SMILES for 2-[[5-bromo-6-[2-(6-phenylpyridazin-3-yl)-1-(pyridin-3-ylsulfonylamino)ethyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid is CC(C)(C)OC(=O)N(C(=O)c1ccc(Br)c(C(Cc2ccc(-c3ccccc3)nn2)NS(=O)(=O)c2cccnc2)n1)C(C(=O)O)C(C)(C)C.

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

The InChIKey is VOPRASSVALEOIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37BrN6O7S/c1-33(2,3)29(31(43)44)41(32(45)48-34(4,5)6)30(42)26-17-15-24(35)28(37-26)27(40-49(46,47)23-13-10-18-36-20-23)19-22-14-16-25(39-38-22)21-11-8-7-9-12-21/h7-18,20,27,29,40H,19H2,1-6H3,(H,43,44).

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

2-[[5-bromo-6-[2-(6-phenylpyridazin-3-yl)-1-(pyridin-3-ylsulfonylamino)ethyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid has a molecular weight of 753.68 g/mol, XLogP of 5.84, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-bromo-6-[2-(6-phenylpyridazin-3-yl)-1-(pyridin-3-ylsulfonylamino)ethyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 66717751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).