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

C22H41N3O8 — CID 86704360

IUPACdiethyl 2-[3-[3-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]propylamino]propylamino]butanedioate
SMILESCCOC(=O)CC(NCCCNCCCNC(CC(=O)OCC)C(=O)OCC)C(=O)OCC
InChIInChI=1S/C22H41N3O8/c1-5-30-19(26)15-17(21(28)32-7-3)24-13-9-11-23-12-10-14-25-18(22(29)33-8-4)16-20(27)31-6-2/h17-18,23-25H,5-16H2,1-4H3
InChIKeyXBCJLDQGYTYEKH-UHFFFAOYSA-N
MW475.58 g/mol
LogP0.31
Rot. Bonds20

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

diethyl 2-[3-[3-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]propylamino]propylamino]butanedioate (PubChem CID 86704360) has the molecular formula C22H41N3O8 and a molecular weight of 475.58 g/mol. Its IUPAC name is diethyl 2-[3-[3-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]propylamino]propylamino]butanedioate.

Molecular Properties

Compound Namediethyl 2-[3-[3-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]propylamino]propylamino]butanedioate
PubChem CID86704360
Molecular FormulaC22H41N3O8
Molecular Weight475.58 g/mol
Exact Mass475.29
IUPAC Namediethyl 2-[3-[3-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]propylamino]propylamino]butanedioate
SMILESCCOC(=O)CC(NCCCNCCCNC(CC(=O)OCC)C(=O)OCC)C(=O)OCC
InChIInChI=1S/C22H41N3O8/c1-5-30-19(26)15-17(21(28)32-7-3)24-13-9-11-23-12-10-14-25-18(22(29)33-8-4)16-20(27)31-6-2/h17-18,23-25H,5-16H2,1-4H3
InChIKeyXBCJLDQGYTYEKH-UHFFFAOYSA-N
XLogP0.31
TPSA141.29 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.58
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

Aspartic acid, N,N'-(2-methyl-1,5-pentanediyl)bis-, 1,1',4,4'-tetraethyl ester
CID 59677930
(S)-Diethyl 2-acetamidosuccinate
CID 11806500
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
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
(2S,3R)-diethyl piperazine-2,3-dicarboxylate
CID 29924428
Diethyl 2-acetamidosuccinate
CID 575672
Acetylcholine-aspartate
CID 118978162
N-(3-Triethoxysilylpropyl) aspartic acid diethyl ester
CID 15857772
3-[[1,4-Bis(2,2,3,3,4,4,5,5-octafluoropentoxy)-1,4-dioxobutan-2-yl]amino]propyl-trimethylazanium
CID 20732956

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[3-[3-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]propylamino]propylamino]butanedioate?
The IUPAC name of diethyl 2-[3-[3-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]propylamino]propylamino]butanedioate (CID 86704360) is diethyl 2-[3-[3-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]propylamino]propylamino]butanedioate.
What is the SMILES notation for diethyl 2-[3-[3-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]propylamino]propylamino]butanedioate?
The canonical SMILES for diethyl 2-[3-[3-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]propylamino]propylamino]butanedioate is CCOC(=O)CC(NCCCNCCCNC(CC(=O)OCC)C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[3-[3-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]propylamino]propylamino]butanedioate?
The InChIKey is XBCJLDQGYTYEKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41N3O8/c1-5-30-19(26)15-17(21(28)32-7-3)24-13-9-11-23-12-10-14-25-18(22(29)33-8-4)16-20(27)31-6-2/h17-18,23-25H,5-16H2,1-4H3.
What are the key properties of diethyl 2-[3-[3-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]propylamino]propylamino]butanedioate?
diethyl 2-[3-[3-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]propylamino]propylamino]butanedioate has a molecular weight of 475.58 g/mol, XLogP of 0.31, 20 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[3-[3-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]propylamino]propylamino]butanedioate is sourced from PubChem (CID 86704360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).