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

C33H38N6O6S — CID 66717349

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

2-[[6-[1-amino-2-(6-phenylpyridazin-3-yl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid (PubChem CID 66717349) has the molecular formula C33H38N6O6S and a molecular weight of 646.77 g/mol. Its IUPAC name is 2-[[6-[1-amino-2-(6-phenylpyridazin-3-yl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-[(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]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid
• PubChem CID: 66717349
• Molecular Formula: C33H38N6O6S
• Molecular Weight: 646.77 g/mol
• Exact Mass: 646.26
• IUPAC Name: 2-[[6-[1-amino-2-(6-phenylpyridazin-3-yl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid
• SMILES: CC(C)(C)OC(=O)N(c1cccc(C(N)(Cc2ccc(-c3ccccc3)nn2)S(=O)(=O)c2cccnc2)n1)C(C(=O)O)C(C)(C)C
• InChI: InChI=1S/C33H38N6O6S/c1-31(2,3)28(29(40)41)39(30(42)45-32(4,5)6)27-16-10-15-26(36-27)33(34,46(43,44)24-14-11-19-35-21-24)20-23-17-18-25(38-37-23)22-12-8-7-9-13-22/h7-19,21,28H,20,34H2,1-6H3,(H,40,41)
• InChIKey: PWGFHKIVOYBTCS-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 178.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.77
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[1-amino-2-(6-phenylpyridazin-3-yl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-[(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]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid (CID 66717349) is 2-[[6-[1-amino-2-(6-phenylpyridazin-3-yl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-[(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]-2-pyridinyl]-[(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]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid is CC(C)(C)OC(=O)N(c1cccc(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]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid?

The InChIKey is PWGFHKIVOYBTCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N6O6S/c1-31(2,3)28(29(40)41)39(30(42)45-32(4,5)6)27-16-10-15-26(36-27)33(34,46(43,44)24-14-11-19-35-21-24)20-23-17-18-25(38-37-23)22-12-8-7-9-13-22/h7-19,21,28H,20,34H2,1-6H3,(H,40,41).

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

2-[[6-[1-amino-2-(6-phenylpyridazin-3-yl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid has a molecular weight of 646.77 g/mol, XLogP of 5.00, 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-(6-phenylpyridazin-3-yl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 66717349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).