2-[[1-[6-[[(4-bromophenyl)methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]-3,3-dimethylbutanoic acid

C29H35BrN4O6S — CID 66717774

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

2-[[1-[6-[[(4-bromophenyl)methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]-3,3-dimethylbutanoic acid (PubChem CID 66717774) has the molecular formula C29H35BrN4O6S and a molecular weight of 647.59 g/mol. Its IUPAC name is 2-[[1-[6-[[(4-bromophenyl)methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]-3,3-dimethylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[1-[6-[[(4-bromophenyl)methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]-3,3-dimethylbutanoic acid
• PubChem CID: 66717774
• Molecular Formula: C29H35BrN4O6S
• Molecular Weight: 647.59 g/mol
• Exact Mass: 646.15
• IUPAC Name: 2-[[1-[6-[[(4-bromophenyl)methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]-3,3-dimethylbutanoic acid
• SMILES: CC(C)(Cc1cccc(CN(Cc2ccc(Br)cc2)S(=O)(=O)c2ccccn2)n1)OC(=O)NC(C(=O)O)C(C)(C)C
• InChI: InChI=1S/C29H35BrN4O6S/c1-28(2,3)25(26(35)36)33-27(37)40-29(4,5)17-22-9-8-10-23(32-22)19-34(18-20-12-14-21(30)15-13-20)41(38,39)24-11-6-7-16-31-24/h6-16,25H,17-19H2,1-5H3,(H,33,37)(H,35,36)
• InChIKey: FZJBCYUJTVEQOE-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 138.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.59
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[[1-[6-[[(4-bromophenyl)methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]-3,3-dimethylbutanoic acid (CID 66717774) is 2-[[1-[6-[[(4-bromophenyl)methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]-3,3-dimethylbutanoic acid.

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

The canonical SMILES for 2-[[1-[6-[[(4-bromophenyl)methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]-3,3-dimethylbutanoic acid is CC(C)(Cc1cccc(CN(Cc2ccc(Br)cc2)S(=O)(=O)c2ccccn2)n1)OC(=O)NC(C(=O)O)C(C)(C)C.

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

The InChIKey is FZJBCYUJTVEQOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35BrN4O6S/c1-28(2,3)25(26(35)36)33-27(37)40-29(4,5)17-22-9-8-10-23(32-22)19-34(18-20-12-14-21(30)15-13-20)41(38,39)24-11-6-7-16-31-24/h6-16,25H,17-19H2,1-5H3,(H,33,37)(H,35,36).

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

2-[[1-[6-[[(4-bromophenyl)methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]-3,3-dimethylbutanoic acid has a molecular weight of 647.59 g/mol, XLogP of 5.18, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[6-[[(4-bromophenyl)methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 66717774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).