2-[[6-[1-amino-2-(4-pyrazol-1-ylphenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid

C32H38N6O6S — CID 66717302

About 2-[[6-[1-amino-2-(4-pyrazol-1-ylphenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid

2-[[6-[1-amino-2-(4-pyrazol-1-ylphenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid (PubChem CID 66717302) has the molecular formula C32H38N6O6S and a molecular weight of 634.76 g/mol. Its IUPAC name is 2-[[6-[1-amino-2-(4-pyrazol-1-ylphenyl)-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-(4-pyrazol-1-ylphenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid
• PubChem CID: 66717302
• Molecular Formula: C32H38N6O6S
• Molecular Weight: 634.76 g/mol
• Exact Mass: 634.26
• IUPAC Name: 2-[[6-[1-amino-2-(4-pyrazol-1-ylphenyl)-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(-n3cccn3)cc2)S(=O)(=O)c2cccnc2)n1)C(C(=O)O)C(C)(C)C
• InChI: InChI=1S/C32H38N6O6S/c1-30(2,3)27(28(39)40)38(29(41)44-31(4,5)6)26-12-7-11-25(36-26)32(33,45(42,43)24-10-8-17-34-21-24)20-22-13-15-23(16-14-22)37-19-9-18-35-37/h7-19,21,27H,20,33H2,1-6H3,(H,39,40)
• InChIKey: ICOZXXVJEQKLQF-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 170.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.76
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[1-amino-2-(4-pyrazol-1-ylphenyl)-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-(4-pyrazol-1-ylphenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid (CID 66717302) is 2-[[6-[1-amino-2-(4-pyrazol-1-ylphenyl)-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-(4-pyrazol-1-ylphenyl)-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-(4-pyrazol-1-ylphenyl)-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(-n3cccn3)cc2)S(=O)(=O)c2cccnc2)n1)C(C(=O)O)C(C)(C)C.

What is the InChIKey of 2-[[6-[1-amino-2-(4-pyrazol-1-ylphenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid?

The InChIKey is ICOZXXVJEQKLQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N6O6S/c1-30(2,3)27(28(39)40)38(29(41)44-31(4,5)6)26-12-7-11-25(36-26)32(33,45(42,43)24-10-8-17-34-21-24)20-22-13-15-23(16-14-22)37-19-9-18-35-37/h7-19,21,27H,20,33H2,1-6H3,(H,39,40).

What are the key properties of 2-[[6-[1-amino-2-(4-pyrazol-1-ylphenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid?

2-[[6-[1-amino-2-(4-pyrazol-1-ylphenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid has a molecular weight of 634.76 g/mol, XLogP of 4.73, 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-(4-pyrazol-1-ylphenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 66717302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).