6-(2,5-dioxopyrrol-1-yl)-N-(3-methylbutan-2-yl)hexanamide;formic acid

C16H26N2O5 — CID 169179798

IUPAC6-(2,5-dioxopyrrol-1-yl)-N-(3-methylbutan-2-yl)hexanamide;formic acid
SMILESCC(C)C(C)NC(=O)CCCCCN1C(=O)C=CC1=O.O=CO
InChIInChI=1S/C15H24N2O3.CH2O2/c1-11(2)12(3)16-13(18)7-5-4-6-10-17-14(19)8-9-15(17)20;2-1-3/h8-9,11-12H,4-7,10H2,1-3H3,(H,16,18);1H,(H,2,3)
InChIKeyOHQMJEOKKDAEDC-UHFFFAOYSA-N
MW326.39 g/mol
LogP1.33
Rot. Bonds8

About 6-(2,5-dioxopyrrol-1-yl)-N-(3-methylbutan-2-yl)hexanamide;formic acid

6-(2,5-dioxopyrrol-1-yl)-N-(3-methylbutan-2-yl)hexanamide;formic acid (PubChem CID 169179798) has the molecular formula C16H26N2O5 and a molecular weight of 326.39 g/mol. Its IUPAC name is 6-(2,5-dioxopyrrol-1-yl)-N-(3-methylbutan-2-yl)hexanamide;formic acid.

Molecular Properties

Compound Name6-(2,5-dioxopyrrol-1-yl)-N-(3-methylbutan-2-yl)hexanamide;formic acid
PubChem CID169179798
Molecular FormulaC16H26N2O5
Molecular Weight326.39 g/mol
Exact Mass326.18
IUPAC Name6-(2,5-dioxopyrrol-1-yl)-N-(3-methylbutan-2-yl)hexanamide;formic acid
SMILESCC(C)C(C)NC(=O)CCCCCN1C(=O)C=CC1=O.O=CO
InChIInChI=1S/C15H24N2O3.CH2O2/c1-11(2)12(3)16-13(18)7-5-4-6-10-17-14(19)8-9-15(17)20;2-1-3/h8-9,11-12H,4-7,10H2,1-3H3,(H,16,18);1H,(H,2,3)
InChIKeyOHQMJEOKKDAEDC-UHFFFAOYSA-N
XLogP1.33
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(2,5-dioxopyrrol-1-yl)-N-(3-methyl-1-oxobutan-2-yl)hexanamide
CID 123154320
6-(2,5-dioxopyrrol-1-yl)-N-[3-methyl-1-(methylamino)-1-oxobutan-2-yl]hexanamide
CID 122490998
(2R)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoyl]amino]propanoic acid
CID 169179364
6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-3-methyl-1-[(4-methyl-3-oxopentan-2-yl)amino]-1-oxobutan-2-yl]hexanamide
CID 155702299
6-(2,5-dioxopyrrol-1-yl)-N-ethylhexanamide
CID 59811725
6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]butan-2-yl]hexanamide;ethane;molecular hydrogen
CID 145323277
6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-1-[[(2S)-1-(ethylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide
CID 156842075
2-[2-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]hexanoylamino]propanoylamino]propanoic acid
CID 175412635
N-(6-amino-1-oxohexan-2-yl)-6-(2,5-dioxopyrrol-1-yl)hexanamide
CID 146428245
6-(2,5-dioxopyrrol-1-yl)-N'-methylhexanehydrazide;molecular hydrogen
CID 169205494
6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-3-methyl-1-[[(2S)-1-(methyliodanuidylmethylamino)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]hexanamide
CID 156842069
N-(4,4-dimethyl-3-oxopentan-2-yl)-9-(2,5-dioxopyrrol-1-yl)-4-oxononanamide
CID 158525900

Frequently Asked Questions

What is the IUPAC name of 6-(2,5-dioxopyrrol-1-yl)-N-(3-methylbutan-2-yl)hexanamide;formic acid?
The IUPAC name of 6-(2,5-dioxopyrrol-1-yl)-N-(3-methylbutan-2-yl)hexanamide;formic acid (CID 169179798) is 6-(2,5-dioxopyrrol-1-yl)-N-(3-methylbutan-2-yl)hexanamide;formic acid.
What is the SMILES notation for 6-(2,5-dioxopyrrol-1-yl)-N-(3-methylbutan-2-yl)hexanamide;formic acid?
The canonical SMILES for 6-(2,5-dioxopyrrol-1-yl)-N-(3-methylbutan-2-yl)hexanamide;formic acid is CC(C)C(C)NC(=O)CCCCCN1C(=O)C=CC1=O.O=CO.
What is the InChIKey of 6-(2,5-dioxopyrrol-1-yl)-N-(3-methylbutan-2-yl)hexanamide;formic acid?
The InChIKey is OHQMJEOKKDAEDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O3.CH2O2/c1-11(2)12(3)16-13(18)7-5-4-6-10-17-14(19)8-9-15(17)20;2-1-3/h8-9,11-12H,4-7,10H2,1-3H3,(H,16,18);1H,(H,2,3).
What are the key properties of 6-(2,5-dioxopyrrol-1-yl)-N-(3-methylbutan-2-yl)hexanamide;formic acid?
6-(2,5-dioxopyrrol-1-yl)-N-(3-methylbutan-2-yl)hexanamide;formic acid has a molecular weight of 326.39 g/mol, XLogP of 1.33, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-dioxopyrrol-1-yl)-N-(3-methylbutan-2-yl)hexanamide;formic acid is sourced from PubChem (CID 169179798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).