2-[[6-[1-amino-2-(6-phenylpyridazin-3-yl)-1-pyridin-3-ylsulfonylethyl]-5-bromopyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid

C34H37BrN6O7S — CID 66717487

About 2-[[6-[1-amino-2-(6-phenylpyridazin-3-yl)-1-pyridin-3-ylsulfonylethyl]-5-bromopyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid

2-[[6-[1-amino-2-(6-phenylpyridazin-3-yl)-1-pyridin-3-ylsulfonylethyl]-5-bromopyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid (PubChem CID 66717487) has the molecular formula C34H37BrN6O7S and a molecular weight of 753.68 g/mol. Its IUPAC name is 2-[[6-[1-amino-2-(6-phenylpyridazin-3-yl)-1-pyridin-3-ylsulfonylethyl]-5-bromopyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[6-[1-amino-2-(6-phenylpyridazin-3-yl)-1-pyridin-3-ylsulfonylethyl]-5-bromopyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid
• PubChem CID: 66717487
• Molecular Formula: C34H37BrN6O7S
• Molecular Weight: 753.68 g/mol
• Exact Mass: 752.16
• IUPAC Name: 2-[[6-[1-amino-2-(6-phenylpyridazin-3-yl)-1-pyridin-3-ylsulfonylethyl]-5-bromopyridine-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(N)(Cc2ccc(-c3ccccc3)nn2)S(=O)(=O)c2cccnc2)n1)C(C(=O)O)C(C)(C)C
• InChI: InChI=1S/C34H37BrN6O7S/c1-32(2,3)28(30(43)44)41(31(45)48-33(4,5)6)29(42)26-17-15-24(35)27(38-26)34(36,49(46,47)23-13-10-18-37-20-23)19-22-14-16-25(40-39-22)21-11-8-7-9-12-21/h7-18,20,28H,19,36H2,1-6H3,(H,43,44)
• InChIKey: FULXFNBZTBWAME-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 195.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	753.68
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 2-[[6-[1-amino-2-(6-phenylpyridazin-3-yl)-1-pyridin-3-ylsulfonylethyl]-5-bromopyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid (CID 66717487) is 2-[[6-[1-amino-2-(6-phenylpyridazin-3-yl)-1-pyridin-3-ylsulfonylethyl]-5-bromopyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid.

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

The canonical SMILES for 2-[[6-[1-amino-2-(6-phenylpyridazin-3-yl)-1-pyridin-3-ylsulfonylethyl]-5-bromopyridine-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(N)(Cc2ccc(-c3ccccc3)nn2)S(=O)(=O)c2cccnc2)n1)C(C(=O)O)C(C)(C)C.

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

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

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

2-[[6-[1-amino-2-(6-phenylpyridazin-3-yl)-1-pyridin-3-ylsulfonylethyl]-5-bromopyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid has a molecular weight of 753.68 g/mol, XLogP of 5.40, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[1-amino-2-(6-phenylpyridazin-3-yl)-1-pyridin-3-ylsulfonylethyl]-5-bromopyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 66717487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).