6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-methylhexanamide

C14H21N3O4 — CID 23526544

IUPAC6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-methylhexanamide
SMILESCC(CCCCNC(=O)CCN1C(=O)C=CC1=O)C(N)=O
InChIInChI=1S/C14H21N3O4/c1-10(14(15)21)4-2-3-8-16-11(18)7-9-17-12(19)5-6-13(17)20/h5-6,10H,2-4,7-9H2,1H3,(H2,15,21)(H,16,18)
InChIKeyXFVUNUOPXXHONE-UHFFFAOYSA-N
MW295.34 g/mol
LogP-0.29
Rot. Bonds9

About 6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-methylhexanamide

6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-methylhexanamide (PubChem CID 23526544) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is 6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-methylhexanamide.

Molecular Properties

Compound Name6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-methylhexanamide
PubChem CID23526544
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Name6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-methylhexanamide
SMILESCC(CCCCNC(=O)CCN1C(=O)C=CC1=O)C(N)=O
InChIInChI=1S/C14H21N3O4/c1-10(14(15)21)4-2-3-8-16-11(18)7-9-17-12(19)5-6-13(17)20/h5-6,10H,2-4,7-9H2,1H3,(H2,15,21)(H,16,18)
InChIKeyXFVUNUOPXXHONE-UHFFFAOYSA-N
XLogP-0.29
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 5-0.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(5,6-Diamino-6-oxohexyl)-2,5-dihydro-2,5-dioxo-1H-pyrrole-1-propanamide, (S)-
CID 57832067
6-(2,5-dioxopyrrol-1-yl)-N-[3-(2-methylprop-2-enoylamino)propyl]hexanamide
CID 18671257
6-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-N-ethylhexanamide
CID 18724283
6-[6-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoylamino]-N-ethylhexanamide
CID 18724284
4-[(2,5-dioxopyrrol-1-yl)methyl]-N-methylcyclohexane-1-carboxamide
CID 20619115
6-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-N-methylhexanamide
CID 20719177
6-[6-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoylamino]-N-methylhexanamide
CID 20719178
3-(2,5-dioxopyrrol-1-yl)-N-(4-methyl-5-oxoheptyl)propanamide
CID 21299483
3-(2,5-dioxopyrrol-1-yl)-N-(4-methyl-5-oxohexyl)propanamide
CID 21299484
3-(2,5-dioxopyrrol-1-yl)-N-(4-methylpentyl)propanamide
CID 21299487
3-(2,5-dioxopyrrol-1-yl)-N-pentylpropanamide
CID 22961655
3-(2,5-dioxopyrrol-1-yl)-N-[6-(methylamino)hexyl]propanamide
CID 22964484

Frequently Asked Questions

What is the IUPAC name of 6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-methylhexanamide?
The IUPAC name of 6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-methylhexanamide (CID 23526544) is 6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-methylhexanamide.
What is the SMILES notation for 6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-methylhexanamide?
The canonical SMILES for 6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-methylhexanamide is CC(CCCCNC(=O)CCN1C(=O)C=CC1=O)C(N)=O.
What is the InChIKey of 6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-methylhexanamide?
The InChIKey is XFVUNUOPXXHONE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-10(14(15)21)4-2-3-8-16-11(18)7-9-17-12(19)5-6-13(17)20/h5-6,10H,2-4,7-9H2,1H3,(H2,15,21)(H,16,18).
What are the key properties of 6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-methylhexanamide?
6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-methylhexanamide has a molecular weight of 295.34 g/mol, XLogP of -0.29, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-methylhexanamide is sourced from PubChem (CID 23526544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).