diethyl 2-[3-[2-[3-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]propoxy]ethoxy]propylamino]butanedioate

C24H44N2O10 — CID 57350411

IUPACdiethyl 2-[3-[2-[3-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]propoxy]ethoxy]propylamino]butanedioate
SMILESCCOC(=O)CC(NCCCOCCOCCCNC(CC(=O)OCC)C(=O)OCC)C(=O)OCC
InChIInChI=1S/C24H44N2O10/c1-5-33-21(27)17-19(23(29)35-7-3)25-11-9-13-31-15-16-32-14-10-12-26-20(24(30)36-8-4)18-22(28)34-6-2/h19-20,25-26H,5-18H2,1-4H3
InChIKeyHYEPEKUWWCGVFS-UHFFFAOYSA-N
MW520.62 g/mol
LogP0.75
Rot. Bonds23

About diethyl 2-[3-[2-[3-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]propoxy]ethoxy]propylamino]butanedioate

diethyl 2-[3-[2-[3-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]propoxy]ethoxy]propylamino]butanedioate (PubChem CID 57350411) has the molecular formula C24H44N2O10 and a molecular weight of 520.62 g/mol. Its IUPAC name is diethyl 2-[3-[2-[3-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]propoxy]ethoxy]propylamino]butanedioate.

Molecular Properties

Compound Namediethyl 2-[3-[2-[3-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]propoxy]ethoxy]propylamino]butanedioate
PubChem CID57350411
Molecular FormulaC24H44N2O10
Molecular Weight520.62 g/mol
Exact Mass520.30
IUPAC Namediethyl 2-[3-[2-[3-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]propoxy]ethoxy]propylamino]butanedioate
SMILESCCOC(=O)CC(NCCCOCCOCCCNC(CC(=O)OCC)C(=O)OCC)C(=O)OCC
InChIInChI=1S/C24H44N2O10/c1-5-33-21(27)17-19(23(29)35-7-3)25-11-9-13-31-15-16-32-14-10-12-26-20(24(30)36-8-4)18-22(28)34-6-2/h19-20,25-26H,5-18H2,1-4H3
InChIKeyHYEPEKUWWCGVFS-UHFFFAOYSA-N
XLogP0.75
TPSA147.72 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.62
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze diethyl 2-[3-[2-[3-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]propoxy]ethoxy]propylamino]butanedioate with MolForge

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Related Compounds

Aspartic acid, N,N'-(2-methyl-1,5-pentanediyl)bis-, 1,1',4,4'-tetraethyl ester
CID 59677930
Aspartic acid, N,N'-(2-methyl-1,5-pentanediyl)bis-, tetraethyl ester
CID 44149873
Aspartic acid, N,N'-1,6-hexanediylbis-, 1,1',4,4'-tetraethyl ester
CID 44145277
Aspartic acid, N,N'-1,6-hexanediylbis-, 1,1',4,4'-tetrabutyl ester
CID 44149797
1,1',4,4'-Tetrabutyl N,N'-1,6-hexanediylbis[aspartate]
CID 73557357
Acetylcholine-aspartate
CID 118978162
N-(3-Triethoxysilylpropyl) aspartic acid diethyl ester
CID 15857772
Diethyl 2-[6-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]hexylamino]butanedioate
CID 23381927
2-[2-[2-[2-[[1-Carboxy-3-oxo-3-(2,2,2-trifluoroacetyl)oxypropyl]amino]ethoxy]ethoxy]ethylamino]butanedioic acid
CID 142578875
2-[2-[2-[2-(1,2-Dicarboxyethylamino)ethoxy]ethoxy]ethylamino]butanedioic acid;2,2,2-trifluoroacetic acid
CID 175787419
Dimethyl 2-(propan-2-ylamino)butanedioate
CID 22937726
Dimethyl 2-(ethylamino)butanedioate
CID 86191387

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[3-[2-[3-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]propoxy]ethoxy]propylamino]butanedioate?
The IUPAC name of diethyl 2-[3-[2-[3-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]propoxy]ethoxy]propylamino]butanedioate (CID 57350411) is diethyl 2-[3-[2-[3-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]propoxy]ethoxy]propylamino]butanedioate.
What is the SMILES notation for diethyl 2-[3-[2-[3-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]propoxy]ethoxy]propylamino]butanedioate?
The canonical SMILES for diethyl 2-[3-[2-[3-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]propoxy]ethoxy]propylamino]butanedioate is CCOC(=O)CC(NCCCOCCOCCCNC(CC(=O)OCC)C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[3-[2-[3-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]propoxy]ethoxy]propylamino]butanedioate?
The InChIKey is HYEPEKUWWCGVFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44N2O10/c1-5-33-21(27)17-19(23(29)35-7-3)25-11-9-13-31-15-16-32-14-10-12-26-20(24(30)36-8-4)18-22(28)34-6-2/h19-20,25-26H,5-18H2,1-4H3.
What are the key properties of diethyl 2-[3-[2-[3-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]propoxy]ethoxy]propylamino]butanedioate?
diethyl 2-[3-[2-[3-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]propoxy]ethoxy]propylamino]butanedioate has a molecular weight of 520.62 g/mol, XLogP of 0.75, 23 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[3-[2-[3-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]propoxy]ethoxy]propylamino]butanedioate is sourced from PubChem (CID 57350411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).