2-[[6-[2-(4-bromophenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid

C29H35BrN4O6S — CID 66717505

About 2-[[6-[2-(4-bromophenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid

2-[[6-[2-(4-bromophenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid (PubChem CID 66717505) has the molecular formula C29H35BrN4O6S and a molecular weight of 647.59 g/mol. Its IUPAC name is 2-[[6-[2-(4-bromophenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[6-[2-(4-bromophenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid
• PubChem CID: 66717505
• Molecular Formula: C29H35BrN4O6S
• Molecular Weight: 647.59 g/mol
• Exact Mass: 646.15
• IUPAC Name: 2-[[6-[2-(4-bromophenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid
• SMILES: CC(C)(C)OC(=O)N(c1cccc(C(Cc2ccc(Br)cc2)NS(=O)(=O)c2cccnc2)n1)C(C(=O)O)C(C)(C)C
• InChI: InChI=1S/C29H35BrN4O6S/c1-28(2,3)25(26(35)36)34(27(37)40-29(4,5)6)24-11-7-10-22(32-24)23(17-19-12-14-20(30)15-13-19)33-41(38,39)21-9-8-16-31-18-21/h7-16,18,23,25,33H,17H2,1-6H3,(H,35,36)
• InChIKey: DNBOPZUFDAXGBS-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 138.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.59
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[2-(4-bromophenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid?

The IUPAC name of 2-[[6-[2-(4-bromophenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid (CID 66717505) is 2-[[6-[2-(4-bromophenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid.

What is the SMILES notation for 2-[[6-[2-(4-bromophenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid?

The canonical SMILES for 2-[[6-[2-(4-bromophenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid is CC(C)(C)OC(=O)N(c1cccc(C(Cc2ccc(Br)cc2)NS(=O)(=O)c2cccnc2)n1)C(C(=O)O)C(C)(C)C.

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

The InChIKey is DNBOPZUFDAXGBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35BrN4O6S/c1-28(2,3)25(26(35)36)34(27(37)40-29(4,5)6)24-11-7-10-22(32-24)23(17-19-12-14-20(30)15-13-19)33-41(38,39)21-9-8-16-31-18-21/h7-16,18,23,25,33H,17H2,1-6H3,(H,35,36).

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

2-[[6-[2-(4-bromophenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid has a molecular weight of 647.59 g/mol, XLogP of 5.74, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[2-(4-bromophenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 66717505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).