diethyl 2-[[5-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]-4-methylpentyl]amino]butanedioate

C22H40N2O8 — CID 59677930

IUPACdiethyl 2-[[5-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]-4-methylpentyl]amino]butanedioate
SMILESCCOC(=O)CC(NCCCC(C)CNC(CC(=O)OCC)C(=O)OCC)C(=O)OCC
InChIInChI=1S/C22H40N2O8/c1-6-29-19(25)13-17(21(27)31-8-3)23-12-10-11-16(5)15-24-18(22(28)32-9-4)14-20(26)30-7-2/h16-18,23-24H,6-15H2,1-5H3
InChIKeyIIXYXWPAODWTJR-UHFFFAOYSA-N
MW460.57 g/mol
LogP1.35
Rot. Bonds18

About diethyl 2-[[5-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]-4-methylpentyl]amino]butanedioate

diethyl 2-[[5-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]-4-methylpentyl]amino]butanedioate (PubChem CID 59677930) has the molecular formula C22H40N2O8 and a molecular weight of 460.57 g/mol. Its IUPAC name is diethyl 2-[[5-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]-4-methylpentyl]amino]butanedioate.

Molecular Properties

Compound Namediethyl 2-[[5-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]-4-methylpentyl]amino]butanedioate
PubChem CID59677930
Molecular FormulaC22H40N2O8
Molecular Weight460.57 g/mol
Exact Mass460.28
IUPAC Namediethyl 2-[[5-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]-4-methylpentyl]amino]butanedioate
SMILESCCOC(=O)CC(NCCCC(C)CNC(CC(=O)OCC)C(=O)OCC)C(=O)OCC
InChIInChI=1S/C22H40N2O8/c1-6-29-19(25)13-17(21(27)31-8-3)23-12-10-11-16(5)15-24-18(22(28)32-9-4)14-20(26)30-7-2/h16-18,23-24H,6-15H2,1-5H3
InChIKeyIIXYXWPAODWTJR-UHFFFAOYSA-N
XLogP1.35
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.57
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze diethyl 2-[[5-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]-4-methylpentyl]amino]butanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Aspartic acid, N,N'-(methylenedi-4,1-cyclohexanediyl)bis-, 1,1',4,4'-tetraethyl ester
CID 11272882
Aspartic acid, N,N'-(2-methyl-1,5-pentanediyl)bis-, tetraethyl ester
CID 44149873
Tetraethyl N,N'-(methylenedicyclohexane-4,1-diyl)bis-DL-aspartate
CID 44145393
Aspartic acid, N,N'-1,6-hexanediylbis-, 1,1',4,4'-tetraethyl ester
CID 44145277
7,10-Dioxa-3,14-diazahexadecane-1,2,15,16-tetracarboxylic acid, 1,2,15,16-tetraethyl ester
CID 57350411
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
1,4-Diethyl N-(3-(((3-ethoxy-1-(ethoxycarbonyl)-3-oxopropyl)amino)methyl)-3,5,5-trimethylcyclohexyl)aspartate
CID 165367444
Diethyl 2-[6-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]hexylamino]butanedioate
CID 23381927
Diethyl 2-[[5-[[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]methyl]-4-ethyl-7,7,7-trifluoro-2,6-dimethylheptyl]amino]butanedioate
CID 143247208
diethyl (2S)-2-[[5-[[(2S)-1,4-diethoxy-1,4-dioxobutan-2-yl]amino]-4-methylpentyl]amino]butanedioate;1,6-diisocyanatohexane
CID 74934607
CID 44149872
CID 44149872

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[5-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]-4-methylpentyl]amino]butanedioate?
The IUPAC name of diethyl 2-[[5-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]-4-methylpentyl]amino]butanedioate (CID 59677930) is diethyl 2-[[5-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]-4-methylpentyl]amino]butanedioate.
What is the SMILES notation for diethyl 2-[[5-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]-4-methylpentyl]amino]butanedioate?
The canonical SMILES for diethyl 2-[[5-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]-4-methylpentyl]amino]butanedioate is CCOC(=O)CC(NCCCC(C)CNC(CC(=O)OCC)C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[[5-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]-4-methylpentyl]amino]butanedioate?
The InChIKey is IIXYXWPAODWTJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N2O8/c1-6-29-19(25)13-17(21(27)31-8-3)23-12-10-11-16(5)15-24-18(22(28)32-9-4)14-20(26)30-7-2/h16-18,23-24H,6-15H2,1-5H3.
What are the key properties of diethyl 2-[[5-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]-4-methylpentyl]amino]butanedioate?
diethyl 2-[[5-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]-4-methylpentyl]amino]butanedioate has a molecular weight of 460.57 g/mol, XLogP of 1.35, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[5-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]-4-methylpentyl]amino]butanedioate is sourced from PubChem (CID 59677930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).