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

C25H27BrN4O6S — CID 66717748

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

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

2-[6-[2-(4-bromophenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid (PubChem CID 66717748) 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-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid.

Molecular Properties

Compound Name2-[6-[2-(4-bromophenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
PubChem CID66717748
Molecular FormulaC25H27BrN4O6S
Molecular Weight591.48 g/mol
Exact Mass590.08
IUPAC Name2-[6-[2-(4-bromophenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
SMILESCC(C)(C)OC(=O)NC(C(=O)O)c1cccc(C(Cc2ccc(Br)cc2)NS(=O)(=O)c2cccnc2)n1
InChIInChI=1S/C25H27BrN4O6S/c1-25(2,3)36-24(33)29-22(23(31)32)20-8-4-7-19(28-20)21(14-16-9-11-17(26)12-10-16)30-37(34,35)18-6-5-13-27-15-18/h4-13,15,21-22,30H,14H2,1-3H3,(H,29,33)(H,31,32)
InChIKeyVXSMJQPTFLVWNQ-UHFFFAOYSA-N
XLogP4.15
TPSA147.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.48
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[6-[2-(4-bromophenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid with MolForge

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Related Compounds

3-(4-Bromophenyl)-2-[[(4-fluorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]-3-(pyridin-2-ylmethylamino)propanoic acid
CID 3842881
2-[[4-(4-Bromophenyl)phenyl]sulfonylamino]-6-[(2-pyridin-2-ylacetyl)amino]hexanoic acid
CID 21851118
2-[[4-(4-Bromophenyl)phenyl]sulfonylamino]-6-[(2-pyridin-3-ylacetyl)amino]hexanoic acid
CID 21851126
3,3-Dimethyl-2-[[2-methyl-1-[6-[[(4-phenylphenyl)methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]propan-2-yl]oxycarbonylamino]butanoic acid
CID 66717309
2-[[2-Methyl-1-[6-[[(4-phenylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]propan-2-yl]oxycarbonylamino]acetic acid
CID 66717438
2-[[6-[2-(4-Bromophenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid
CID 66717505
2-[[1-[6-[1-Amino-2-(4-bromophenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]-3,3-dimethylbutanoic acid
CID 66717507
2-[[6-[1-Amino-2-(4-bromophenyl)-1-pyridin-3-ylsulfonylethyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid
CID 66717508
2-[6-[1-Amino-2-(4-bromophenyl)-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 66717746
2-[6-[[(4-Bromophenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 66717747
2-[[1-[5-Bromo-6-[2-(6-phenylpyridazin-3-yl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]-3,3-dimethylbutanoic acid
CID 66717750
2-[[1-[6-[[(4-Bromophenyl)methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]-3,3-dimethylbutanoic acid
CID 66717774

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-(4-bromophenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The IUPAC name of 2-[6-[2-(4-bromophenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid (CID 66717748) is 2-[6-[2-(4-bromophenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid.
What is the SMILES notation for 2-[6-[2-(4-bromophenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The canonical SMILES for 2-[6-[2-(4-bromophenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid is CC(C)(C)OC(=O)NC(C(=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-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The InChIKey is VXSMJQPTFLVWNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrN4O6S/c1-25(2,3)36-24(33)29-22(23(31)32)20-8-4-7-19(28-20)21(14-16-9-11-17(26)12-10-16)30-37(34,35)18-6-5-13-27-15-18/h4-13,15,21-22,30H,14H2,1-3H3,(H,29,33)(H,31,32).
What are the key properties of 2-[6-[2-(4-bromophenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
2-[6-[2-(4-bromophenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid has a molecular weight of 591.48 g/mol, XLogP of 4.15, 9 rotatable bonds, 3 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-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid is sourced from PubChem (CID 66717748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).