6-[[4-bromo-6-(2-sulfoethylcarbamoyl)pyridine-2-carbonyl]amino]hexanoic acid

C15H20BrN3O7S — CID 121285196

IUPAC6-[[4-bromo-6-(2-sulfoethylcarbamoyl)pyridine-2-carbonyl]amino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)c1cc(Br)cc(C(=O)NCCS(=O)(=O)O)n1
InChIInChI=1S/C15H20BrN3O7S/c16-10-8-11(14(22)17-5-3-1-2-4-13(20)21)19-12(9-10)15(23)18-6-7-27(24,25)26/h8-9H,1-7H2,(H,17,22)(H,18,23)(H,20,21)(H,24,25,26)
InChIKeyOUWJLXHBQOIRAM-UHFFFAOYSA-N
MW466.31 g/mol
LogP0.84
Rot. Bonds11

About 6-[[4-bromo-6-(2-sulfoethylcarbamoyl)pyridine-2-carbonyl]amino]hexanoic acid

6-[[4-bromo-6-(2-sulfoethylcarbamoyl)pyridine-2-carbonyl]amino]hexanoic acid (PubChem CID 121285196) has the molecular formula C15H20BrN3O7S and a molecular weight of 466.31 g/mol. Its IUPAC name is 6-[[4-bromo-6-(2-sulfoethylcarbamoyl)pyridine-2-carbonyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[4-bromo-6-(2-sulfoethylcarbamoyl)pyridine-2-carbonyl]amino]hexanoic acid
PubChem CID121285196
Molecular FormulaC15H20BrN3O7S
Molecular Weight466.31 g/mol
Exact Mass465.02
IUPAC Name6-[[4-bromo-6-(2-sulfoethylcarbamoyl)pyridine-2-carbonyl]amino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)c1cc(Br)cc(C(=O)NCCS(=O)(=O)O)n1
InChIInChI=1S/C15H20BrN3O7S/c16-10-8-11(14(22)17-5-3-1-2-4-13(20)21)19-12(9-10)15(23)18-6-7-27(24,25)26/h8-9H,1-7H2,(H,17,22)(H,18,23)(H,20,21)(H,24,25,26)
InChIKeyOUWJLXHBQOIRAM-UHFFFAOYSA-N
XLogP0.84
TPSA162.76 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.31
LogP ≤ 50.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

6-[[4-propan-2-yl-6-(2-sulfoethylcarbamoyl)pyridine-2-carbonyl]amino]hexanoic acid
CID 146221367
2-[[4-propan-2-yl-6-(2-sulfoethylcarbamoyl)pyridine-2-carbonyl]amino]ethanesulfonic acid
CID 154601752
5-[[2-(4-bromothiophen-2-yl)-1,3-thiazole-4-carbonyl]amino]pentanoic acid
CID 119235171
6-[[3,5-bis(5-carboxypentylcarbamoyl)benzoyl]amino]hexanoic acid
CID 71378278
7-[(2-methyl-1,3-thiazole-4-carbonyl)amino]heptanoic acid
CID 65199802
6-[[2-(methanesulfonamido)-1,3-thiazole-4-carbonyl]amino]hexanoic acid
CID 39182547
7-[(5-bromo-2-chlorobenzoyl)amino]heptanoic acid
CID 43240050
7-[(6-fluoropyridine-2-carbonyl)amino]heptanoic acid
CID 113323237
11-(1,3-thiazole-4-carbonylamino)undecanoic acid
CID 84556786
6-(pyridine-2-carbonylamino)hexanoic acid
CID 16792895
5-[(4,5-dibromothiophene-2-carbonyl)amino]pentanoic acid
CID 62033410
5-[(2-methyl-1,3-thiazole-4-carbonyl)amino]pentanoic acid
CID 65199563

Frequently Asked Questions

What is the IUPAC name of 6-[[4-bromo-6-(2-sulfoethylcarbamoyl)pyridine-2-carbonyl]amino]hexanoic acid?
The IUPAC name of 6-[[4-bromo-6-(2-sulfoethylcarbamoyl)pyridine-2-carbonyl]amino]hexanoic acid (CID 121285196) is 6-[[4-bromo-6-(2-sulfoethylcarbamoyl)pyridine-2-carbonyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[4-bromo-6-(2-sulfoethylcarbamoyl)pyridine-2-carbonyl]amino]hexanoic acid?
The canonical SMILES for 6-[[4-bromo-6-(2-sulfoethylcarbamoyl)pyridine-2-carbonyl]amino]hexanoic acid is O=C(O)CCCCCNC(=O)c1cc(Br)cc(C(=O)NCCS(=O)(=O)O)n1.
What is the InChIKey of 6-[[4-bromo-6-(2-sulfoethylcarbamoyl)pyridine-2-carbonyl]amino]hexanoic acid?
The InChIKey is OUWJLXHBQOIRAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3O7S/c16-10-8-11(14(22)17-5-3-1-2-4-13(20)21)19-12(9-10)15(23)18-6-7-27(24,25)26/h8-9H,1-7H2,(H,17,22)(H,18,23)(H,20,21)(H,24,25,26).
What are the key properties of 6-[[4-bromo-6-(2-sulfoethylcarbamoyl)pyridine-2-carbonyl]amino]hexanoic acid?
6-[[4-bromo-6-(2-sulfoethylcarbamoyl)pyridine-2-carbonyl]amino]hexanoic acid has a molecular weight of 466.31 g/mol, XLogP of 0.84, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-bromo-6-(2-sulfoethylcarbamoyl)pyridine-2-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 121285196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).