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

C25H27BrN4O6S — CID 66717747

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

2-[6-[[(4-bromophenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid (PubChem CID 66717747) has the molecular formula C25H27BrN4O6S and a molecular weight of 591.48 g/mol. Its IUPAC name is 2-[6-[[(4-bromophenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[6-[[(4-bromophenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
• PubChem CID: 66717747
• Molecular Formula: C25H27BrN4O6S
• Molecular Weight: 591.48 g/mol
• Exact Mass: 590.08
• IUPAC Name: 2-[6-[[(4-bromophenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
• SMILES: CC(C)(C)OC(=O)NC(C(=O)O)c1cccc(CN(Cc2ccc(Br)cc2)S(=O)(=O)c2cccnc2)n1
• InChI: InChI=1S/C25H27BrN4O6S/c1-25(2,3)36-24(33)29-22(23(31)32)21-8-4-6-19(28-21)16-30(15-17-9-11-18(26)12-10-17)37(34,35)20-7-5-13-27-14-20/h4-14,22H,15-16H2,1-3H3,(H,29,33)(H,31,32)
• InChIKey: UMEPFEZYNPTQKL-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 138.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.48
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[6-[[(4-bromophenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid (CID 66717747) is 2-[6-[[(4-bromophenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid.

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

The canonical SMILES for 2-[6-[[(4-bromophenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid is CC(C)(C)OC(=O)NC(C(=O)O)c1cccc(CN(Cc2ccc(Br)cc2)S(=O)(=O)c2cccnc2)n1.

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

The InChIKey is UMEPFEZYNPTQKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrN4O6S/c1-25(2,3)36-24(33)29-22(23(31)32)21-8-4-6-19(28-21)16-30(15-17-9-11-18(26)12-10-17)37(34,35)20-7-5-13-27-14-20/h4-14,22H,15-16H2,1-3H3,(H,29,33)(H,31,32).

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

2-[6-[[(4-bromophenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid has a molecular weight of 591.48 g/mol, XLogP of 4.28, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[(4-bromophenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid is sourced from PubChem (CID 66717747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).