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

C25H27BrN4O6S — CID 68649963

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

2-[[1-[6-[[(4-bromophenyl)methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]acetic acid (PubChem CID 68649963) has the molecular formula C25H27BrN4O6S and a molecular weight of 591.48 g/mol. Its IUPAC name is 2-[[1-[6-[[(4-bromophenyl)methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[[1-[6-[[(4-bromophenyl)methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]acetic acid
• PubChem CID: 68649963
• Molecular Formula: C25H27BrN4O6S
• Molecular Weight: 591.48 g/mol
• Exact Mass: 590.08
• IUPAC Name: 2-[[1-[6-[[(4-bromophenyl)methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]acetic acid
• SMILES: CC(C)(Cc1cccc(CN(Cc2ccc(Br)cc2)S(=O)(=O)c2ccccn2)n1)OC(=O)NCC(=O)O
• InChI: InChI=1S/C25H27BrN4O6S/c1-25(2,36-24(33)28-15-23(31)32)14-20-6-5-7-21(29-20)17-30(16-18-9-11-19(26)12-10-18)37(34,35)22-8-3-4-13-27-22/h3-13H,14-17H2,1-2H3,(H,28,33)(H,31,32)
• InChIKey: QLXIXNVFFYNZPH-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 138.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.48
LogP ≤ 5	3.76
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]acetic acid?

The IUPAC name of 2-[[1-[6-[[(4-bromophenyl)methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]acetic acid (CID 68649963) is 2-[[1-[6-[[(4-bromophenyl)methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]acetic acid.

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

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

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

The InChIKey is QLXIXNVFFYNZPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrN4O6S/c1-25(2,36-24(33)28-15-23(31)32)14-20-6-5-7-21(29-20)17-30(16-18-9-11-19(26)12-10-18)37(34,35)22-8-3-4-13-27-22/h3-13H,14-17H2,1-2H3,(H,28,33)(H,31,32).

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

2-[[1-[6-[[(4-bromophenyl)methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]acetic acid has a molecular weight of 591.48 g/mol, XLogP of 3.76, 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]acetic acid is sourced from PubChem (CID 68649963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).