3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[2-(6-phenylpyridazin-3-yl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]butanoic acid

C33H38N6O6S — CID 66717351

About 3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[2-(6-phenylpyridazin-3-yl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]butanoic acid

3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[2-(6-phenylpyridazin-3-yl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]butanoic acid (PubChem CID 66717351) has the molecular formula C33H38N6O6S and a molecular weight of 646.77 g/mol. Its IUPAC name is 3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[2-(6-phenylpyridazin-3-yl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]butanoic acid.

Molecular Properties

• Compound Name: 3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[2-(6-phenylpyridazin-3-yl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]butanoic acid
• PubChem CID: 66717351
• Molecular Formula: C33H38N6O6S
• Molecular Weight: 646.77 g/mol
• Exact Mass: 646.26
• IUPAC Name: 3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[2-(6-phenylpyridazin-3-yl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]butanoic acid
• SMILES: CC(C)(C)OC(=O)N(c1cccc(C(Cc2ccc(-c3ccccc3)nn2)NS(=O)(=O)c2cccnc2)n1)C(C(=O)O)C(C)(C)C
• InChI: InChI=1S/C33H38N6O6S/c1-32(2,3)29(30(40)41)39(31(42)45-33(4,5)6)28-16-10-15-26(35-28)27(38-46(43,44)24-14-11-19-34-21-24)20-23-17-18-25(37-36-23)22-12-8-7-9-13-22/h7-19,21,27,29,38H,20H2,1-6H3,(H,40,41)
• InChIKey: PVCOOFACBMJTTB-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 164.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.77
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[2-(6-phenylpyridazin-3-yl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]butanoic acid?

The IUPAC name of 3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[2-(6-phenylpyridazin-3-yl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]butanoic acid (CID 66717351) is 3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[2-(6-phenylpyridazin-3-yl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]butanoic acid.

What is the SMILES notation for 3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[2-(6-phenylpyridazin-3-yl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]butanoic acid?

The canonical SMILES for 3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[2-(6-phenylpyridazin-3-yl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]butanoic acid is CC(C)(C)OC(=O)N(c1cccc(C(Cc2ccc(-c3ccccc3)nn2)NS(=O)(=O)c2cccnc2)n1)C(C(=O)O)C(C)(C)C.

What is the InChIKey of 3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[2-(6-phenylpyridazin-3-yl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]butanoic acid?

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

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

3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[2-(6-phenylpyridazin-3-yl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]butanoic acid has a molecular weight of 646.77 g/mol, XLogP of 5.44, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[2-(6-phenylpyridazin-3-yl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]butanoic acid is sourced from PubChem (CID 66717351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).