3-(2,5-dioxopyrrol-1-yl)-N-[4-methyl-4-[3-methyl-3-(3-oxopropoxy)butoxy]pentyl]propanamide

C21H34N2O6 — CID 170232014

IUPAC3-(2,5-dioxopyrrol-1-yl)-N-[4-methyl-4-[3-methyl-3-(3-oxopropoxy)butoxy]pentyl]propanamide
SMILESCC(C)(CCCNC(=O)CCN1C(=O)C=CC1=O)OCCC(C)(C)OCCC=O
InChIInChI=1S/C21H34N2O6/c1-20(2,29-16-11-21(3,4)28-15-6-14-24)10-5-12-22-17(25)9-13-23-18(26)7-8-19(23)27/h7-8,14H,5-6,9-13,15-16H2,1-4H3,(H,22,25)
InChIKeyKCCLQCLVEQCGAR-UHFFFAOYSA-N
MW410.51 g/mol
LogP1.77
Rot. Bonds15

About 3-(2,5-dioxopyrrol-1-yl)-N-[4-methyl-4-[3-methyl-3-(3-oxopropoxy)butoxy]pentyl]propanamide

3-(2,5-dioxopyrrol-1-yl)-N-[4-methyl-4-[3-methyl-3-(3-oxopropoxy)butoxy]pentyl]propanamide (PubChem CID 170232014) has the molecular formula C21H34N2O6 and a molecular weight of 410.51 g/mol. Its IUPAC name is 3-(2,5-dioxopyrrol-1-yl)-N-[4-methyl-4-[3-methyl-3-(3-oxopropoxy)butoxy]pentyl]propanamide.

Molecular Properties

Compound Name3-(2,5-dioxopyrrol-1-yl)-N-[4-methyl-4-[3-methyl-3-(3-oxopropoxy)butoxy]pentyl]propanamide
PubChem CID170232014
Molecular FormulaC21H34N2O6
Molecular Weight410.51 g/mol
Exact Mass410.24
IUPAC Name3-(2,5-dioxopyrrol-1-yl)-N-[4-methyl-4-[3-methyl-3-(3-oxopropoxy)butoxy]pentyl]propanamide
SMILESCC(C)(CCCNC(=O)CCN1C(=O)C=CC1=O)OCCC(C)(C)OCCC=O
InChIInChI=1S/C21H34N2O6/c1-20(2,29-16-11-21(3,4)28-15-6-14-24)10-5-12-22-17(25)9-13-23-18(26)7-8-19(23)27/h7-8,14H,5-6,9-13,15-16H2,1-4H3,(H,22,25)
InChIKeyKCCLQCLVEQCGAR-UHFFFAOYSA-N
XLogP1.77
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

3-(2,5-dioxopyrrol-1-yl)-N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]propanamide
CID 123808310
N-(3,3-dimethylbutyl)-3-(2,5-dioxopyrrol-1-yl)propanamide
CID 118446686
N-[1-amino-6-[[2-[4-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxyacetyl]amino]-1-oxohexan-2-yl]dodecanamide
CID 142314224
3-(2,5-dioxopyrrol-1-yl)-N-(4-methoxybutyl)propanamide;methane
CID 158981138
[2-[4-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-4-oxobutoxy]-3-[[3-(2-methoxy-2-methylpropoxy)-3-methylbutyl]carbamoyloxy]propyl] N-[3-(2-methoxy-2-methylpropoxy)-3-methylbutyl]carbamate
CID 166482014
3-(2,5-dioxopyrrol-1-yl)-N-[3-[2-[2-[3-(2,2,3,3-tetramethylbutylamino)propoxy]ethoxy]ethoxy]propyl]propanamide
CID 144554334
3-(2,5-dioxopyrrol-1-yl)-N-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propyl]propanamide
CID 170280660
3-(2,5-dioxopyrrol-1-yl)-N-[3-(2-methoxyethoxy)propyl]propanamide;methane
CID 172871711
tert-butyl N-[4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutyl]carbamate
CID 154932340
(2,5-dioxopyrrolidin-1-yl) 5-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-methylbutan-2-yl]oxy-3-ethyl-3-methylpentanoate
CID 143485621
4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butanoic acid
CID 146519750
[2-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-3-oxopropoxy]-3-[[3-(2-methoxy-2-methylpropoxy)-3-methylbutyl]carbamoyloxy]propyl] N-[3-(2-methoxy-2-methylpropoxy)-3-methylbutyl]carbamate
CID 166482009

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dioxopyrrol-1-yl)-N-[4-methyl-4-[3-methyl-3-(3-oxopropoxy)butoxy]pentyl]propanamide?
The IUPAC name of 3-(2,5-dioxopyrrol-1-yl)-N-[4-methyl-4-[3-methyl-3-(3-oxopropoxy)butoxy]pentyl]propanamide (CID 170232014) is 3-(2,5-dioxopyrrol-1-yl)-N-[4-methyl-4-[3-methyl-3-(3-oxopropoxy)butoxy]pentyl]propanamide.
What is the SMILES notation for 3-(2,5-dioxopyrrol-1-yl)-N-[4-methyl-4-[3-methyl-3-(3-oxopropoxy)butoxy]pentyl]propanamide?
The canonical SMILES for 3-(2,5-dioxopyrrol-1-yl)-N-[4-methyl-4-[3-methyl-3-(3-oxopropoxy)butoxy]pentyl]propanamide is CC(C)(CCCNC(=O)CCN1C(=O)C=CC1=O)OCCC(C)(C)OCCC=O.
What is the InChIKey of 3-(2,5-dioxopyrrol-1-yl)-N-[4-methyl-4-[3-methyl-3-(3-oxopropoxy)butoxy]pentyl]propanamide?
The InChIKey is KCCLQCLVEQCGAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O6/c1-20(2,29-16-11-21(3,4)28-15-6-14-24)10-5-12-22-17(25)9-13-23-18(26)7-8-19(23)27/h7-8,14H,5-6,9-13,15-16H2,1-4H3,(H,22,25).
What are the key properties of 3-(2,5-dioxopyrrol-1-yl)-N-[4-methyl-4-[3-methyl-3-(3-oxopropoxy)butoxy]pentyl]propanamide?
3-(2,5-dioxopyrrol-1-yl)-N-[4-methyl-4-[3-methyl-3-(3-oxopropoxy)butoxy]pentyl]propanamide has a molecular weight of 410.51 g/mol, XLogP of 1.77, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dioxopyrrol-1-yl)-N-[4-methyl-4-[3-methyl-3-(3-oxopropoxy)butoxy]pentyl]propanamide is sourced from PubChem (CID 170232014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).