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

C25H27BrN4O6S — CID 66717454

IUPAC2-[[6-[[(4-bromophenyl)methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)N(CC(=O)O)c1cccc(CN(Cc2ccc(Br)cc2)S(=O)(=O)c2ccccn2)n1
InChIInChI=1S/C25H27BrN4O6S/c1-25(2,3)36-24(33)30(17-23(31)32)21-8-6-7-20(28-21)16-29(15-18-10-12-19(26)13-11-18)37(34,35)22-9-4-5-14-27-22/h4-14H,15-17H2,1-3H3,(H,31,32)
InChIKeyIJYUISLJNWJYJW-UHFFFAOYSA-N
MW591.48 g/mol
LogP4.46
Rot. Bonds9

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

2-[[6-[[(4-bromophenyl)methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (PubChem CID 66717454) has the molecular formula C25H27BrN4O6S and a molecular weight of 591.48 g/mol. Its IUPAC name is 2-[[6-[[(4-bromophenyl)methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[6-[[(4-bromophenyl)methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
PubChem CID66717454
Molecular FormulaC25H27BrN4O6S
Molecular Weight591.48 g/mol
Exact Mass590.08
IUPAC Name2-[[6-[[(4-bromophenyl)methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)N(CC(=O)O)c1cccc(CN(Cc2ccc(Br)cc2)S(=O)(=O)c2ccccn2)n1
InChIInChI=1S/C25H27BrN4O6S/c1-25(2,3)36-24(33)30(17-23(31)32)21-8-6-7-20(28-21)16-29(15-18-10-12-19(26)13-11-18)37(34,35)22-9-4-5-14-27-22/h4-14H,15-17H2,1-3H3,(H,31,32)
InChIKeyIJYUISLJNWJYJW-UHFFFAOYSA-N
XLogP4.46
TPSA130.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.48
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[(4-bromophenyl)methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The IUPAC name of 2-[[6-[[(4-bromophenyl)methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (CID 66717454) is 2-[[6-[[(4-bromophenyl)methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[6-[[(4-bromophenyl)methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The canonical SMILES for 2-[[6-[[(4-bromophenyl)methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is CC(C)(C)OC(=O)N(CC(=O)O)c1cccc(CN(Cc2ccc(Br)cc2)S(=O)(=O)c2ccccn2)n1.
What is the InChIKey of 2-[[6-[[(4-bromophenyl)methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The InChIKey is IJYUISLJNWJYJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrN4O6S/c1-25(2,3)36-24(33)30(17-23(31)32)21-8-6-7-20(28-21)16-29(15-18-10-12-19(26)13-11-18)37(34,35)22-9-4-5-14-27-22/h4-14H,15-17H2,1-3H3,(H,31,32).
What are the key properties of 2-[[6-[[(4-bromophenyl)methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
2-[[6-[[(4-bromophenyl)methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid has a molecular weight of 591.48 g/mol, XLogP of 4.46, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[[(4-bromophenyl)methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is sourced from PubChem (CID 66717454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).