3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[2-(4-pyrazol-1-ylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]butanoic acid

C32H38N6O6S — CID 66717303

About 3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[2-(4-pyrazol-1-ylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]butanoic acid

3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[2-(4-pyrazol-1-ylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]butanoic acid (PubChem CID 66717303) has the molecular formula C32H38N6O6S and a molecular weight of 634.76 g/mol. Its IUPAC name is 3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[2-(4-pyrazol-1-ylphenyl)-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-(4-pyrazol-1-ylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]butanoic acid
• PubChem CID: 66717303
• Molecular Formula: C32H38N6O6S
• Molecular Weight: 634.76 g/mol
• Exact Mass: 634.26
• IUPAC Name: 3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[2-(4-pyrazol-1-ylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]butanoic acid
• SMILES: CC(C)(C)OC(=O)N(c1cccc(C(Cc2ccc(-n3cccn3)cc2)NS(=O)(=O)c2cccnc2)n1)C(C(=O)O)C(C)(C)C
• InChI: InChI=1S/C32H38N6O6S/c1-31(2,3)28(29(39)40)38(30(41)44-32(4,5)6)27-12-7-11-25(35-27)26(36-45(42,43)24-10-8-17-33-21-24)20-22-13-15-23(16-14-22)37-19-9-18-34-37/h7-19,21,26,28,36H,20H2,1-6H3,(H,39,40)
• InChIKey: ICSLKVJSRMMKBG-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 156.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.76
LogP ≤ 5	5.17
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-(4-pyrazol-1-ylphenyl)-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-(4-pyrazol-1-ylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]butanoic acid (CID 66717303) is 3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[2-(4-pyrazol-1-ylphenyl)-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-(4-pyrazol-1-ylphenyl)-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-(4-pyrazol-1-ylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]butanoic acid is CC(C)(C)OC(=O)N(c1cccc(C(Cc2ccc(-n3cccn3)cc2)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-(4-pyrazol-1-ylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]butanoic acid?

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

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

3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[2-(4-pyrazol-1-ylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]butanoic acid has a molecular weight of 634.76 g/mol, XLogP of 5.17, 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-(4-pyrazol-1-ylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]butanoic acid is sourced from PubChem (CID 66717303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).