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

C25H27BrN4O6S — CID 68650032

IUPAC2-[[6-[2-(4-bromophenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)N(CC(=O)O)c1cccc(C(Cc2ccc(Br)cc2)NS(=O)(=O)c2cccnc2)n1
InChIInChI=1S/C25H27BrN4O6S/c1-25(2,3)36-24(33)30(16-23(31)32)22-8-4-7-20(28-22)21(14-17-9-11-18(26)12-10-17)29-37(34,35)19-6-5-13-27-15-19/h4-13,15,21,29H,14,16H2,1-3H3,(H,31,32)
InChIKeyVUSDJQFEWZABRG-UHFFFAOYSA-N
MW591.48 g/mol
LogP4.33
Rot. Bonds9

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

2-[[6-[2-(4-bromophenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (PubChem CID 68650032) has the molecular formula C25H27BrN4O6S and a molecular weight of 591.48 g/mol. Its IUPAC name is 2-[[6-[2-(4-bromophenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[6-[2-(4-bromophenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
PubChem CID68650032
Molecular FormulaC25H27BrN4O6S
Molecular Weight591.48 g/mol
Exact Mass590.08
IUPAC Name2-[[6-[2-(4-bromophenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)N(CC(=O)O)c1cccc(C(Cc2ccc(Br)cc2)NS(=O)(=O)c2cccnc2)n1
InChIInChI=1S/C25H27BrN4O6S/c1-25(2,3)36-24(33)30(16-23(31)32)22-8-4-7-20(28-22)21(14-17-9-11-18(26)12-10-17)29-37(34,35)19-6-5-13-27-15-19/h4-13,15,21,29H,14,16H2,1-3H3,(H,31,32)
InChIKeyVUSDJQFEWZABRG-UHFFFAOYSA-N
XLogP4.33
TPSA138.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.48
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[2-(4-phenylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]acetate
CID 86716526
tert-butyl 2-[[6-[2-(4-tert-butylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 86672252
tert-butyl 2-[[6-[2-[4-(3-methylpentan-3-yl)phenyl]-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 86672245
tert-butyl 2-[[6-[2-[4-(methylamino)phenyl]-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 86668238
tert-butyl 2-[[5-bromo-6-[2-(4-tert-butylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 140597401
[(2-methylpropan-2-yl)oxycarbonyl-[6-[2-(4-pentan-3-ylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino] acetate
CID 150896052
2-[[6-[2-[4-(2,2-dimethylpentyl)phenyl]-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 70815814
2-[[6-[2-[4-(2-methylhexan-2-yl)phenyl]-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 70816438
2-[[6-[2-(4-hex-2-en-2-ylphenyl)-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 70816067
tert-butyl 2-[[6-[2-(4-iodophenyl)-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 131746351
2-[[6-[1-amino-2-[4-(3-methylpentan-3-yl)phenyl]-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 70816710
tert-butyl 2-[[6-[2-(4-hexan-2-ylphenyl)-1-(pyridin-2-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 86672258

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]acetic acid?
The IUPAC name of 2-[[6-[2-(4-bromophenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (CID 68650032) is 2-[[6-[2-(4-bromophenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic 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]acetic acid?
The canonical SMILES for 2-[[6-[2-(4-bromophenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is CC(C)(C)OC(=O)N(CC(=O)O)c1cccc(C(Cc2ccc(Br)cc2)NS(=O)(=O)c2cccnc2)n1.
What is the InChIKey of 2-[[6-[2-(4-bromophenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The InChIKey is VUSDJQFEWZABRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrN4O6S/c1-25(2,3)36-24(33)30(16-23(31)32)22-8-4-7-20(28-22)21(14-17-9-11-18(26)12-10-17)29-37(34,35)19-6-5-13-27-15-19/h4-13,15,21,29H,14,16H2,1-3H3,(H,31,32).
What are the key properties of 2-[[6-[2-(4-bromophenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
2-[[6-[2-(4-bromophenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid has a molecular weight of 591.48 g/mol, XLogP of 4.33, 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]acetic acid is sourced from PubChem (CID 68650032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).