2-[[6-[2-(4-tert-butylphenyl)-1-[(3-fluorophenyl)sulfonylamino]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid

C34H44FN3O6S — CID 70942204

About 2-[[6-[2-(4-tert-butylphenyl)-1-[(3-fluorophenyl)sulfonylamino]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid

2-[[6-[2-(4-tert-butylphenyl)-1-[(3-fluorophenyl)sulfonylamino]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid (PubChem CID 70942204) has the molecular formula C34H44FN3O6S and a molecular weight of 641.81 g/mol. Its IUPAC name is 2-[[6-[2-(4-tert-butylphenyl)-1-[(3-fluorophenyl)sulfonylamino]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[6-[2-(4-tert-butylphenyl)-1-[(3-fluorophenyl)sulfonylamino]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid
• PubChem CID: 70942204
• Molecular Formula: C34H44FN3O6S
• Molecular Weight: 641.81 g/mol
• Exact Mass: 641.29
• IUPAC Name: 2-[[6-[2-(4-tert-butylphenyl)-1-[(3-fluorophenyl)sulfonylamino]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid
• SMILES: CC(C)(C)OC(=O)N(c1cccc(C(Cc2ccc(C(C)(C)C)cc2)NS(=O)(=O)c2cccc(F)c2)n1)C(C(=O)O)C(C)(C)C
• InChI: InChI=1S/C34H44FN3O6S/c1-32(2,3)23-18-16-22(17-19-23)20-27(37-45(42,43)25-13-10-12-24(35)21-25)26-14-11-15-28(36-26)38(31(41)44-34(7,8)9)29(30(39)40)33(4,5)6/h10-19,21,27,29,37H,20H2,1-9H3,(H,39,40)
• InChIKey: WRQFHSPPIXWQFC-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 125.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.81
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[2-(4-tert-butylphenyl)-1-[(3-fluorophenyl)sulfonylamino]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid?

The IUPAC name of 2-[[6-[2-(4-tert-butylphenyl)-1-[(3-fluorophenyl)sulfonylamino]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid (CID 70942204) is 2-[[6-[2-(4-tert-butylphenyl)-1-[(3-fluorophenyl)sulfonylamino]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid.

What is the SMILES notation for 2-[[6-[2-(4-tert-butylphenyl)-1-[(3-fluorophenyl)sulfonylamino]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid?

The canonical SMILES for 2-[[6-[2-(4-tert-butylphenyl)-1-[(3-fluorophenyl)sulfonylamino]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid is CC(C)(C)OC(=O)N(c1cccc(C(Cc2ccc(C(C)(C)C)cc2)NS(=O)(=O)c2cccc(F)c2)n1)C(C(=O)O)C(C)(C)C.

What is the InChIKey of 2-[[6-[2-(4-tert-butylphenyl)-1-[(3-fluorophenyl)sulfonylamino]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid?

The InChIKey is WRQFHSPPIXWQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44FN3O6S/c1-32(2,3)23-18-16-22(17-19-23)20-27(37-45(42,43)25-13-10-12-24(35)21-25)26-14-11-15-28(36-26)38(31(41)44-34(7,8)9)29(30(39)40)33(4,5)6/h10-19,21,27,29,37H,20H2,1-9H3,(H,39,40).

What are the key properties of 2-[[6-[2-(4-tert-butylphenyl)-1-[(3-fluorophenyl)sulfonylamino]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid?

2-[[6-[2-(4-tert-butylphenyl)-1-[(3-fluorophenyl)sulfonylamino]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid has a molecular weight of 641.81 g/mol, XLogP of 7.02, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[2-(4-tert-butylphenyl)-1-[(3-fluorophenyl)sulfonylamino]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 70942204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).