diethyl 2-[[5-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-5-oxopentanoyl]amino]pentanedioate

C23H38N2O10 — CID 3104533

IUPACdiethyl 2-[[5-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-5-oxopentanoyl]amino]pentanedioate
SMILESCCOC(=O)CCC(NC(=O)CCCC(=O)NC(CCC(=O)OCC)C(=O)OCC)C(=O)OCC
InChIInChI=1S/C23H38N2O10/c1-5-32-20(28)14-12-16(22(30)34-7-3)24-18(26)10-9-11-19(27)25-17(23(31)35-8-4)13-15-21(29)33-6-2/h16-17H,5-15H2,1-4H3,(H,24,26)(H,25,27)
InChIKeyWNSDEFFLVHMYBI-UHFFFAOYSA-N
MW502.56 g/mol
LogP0.94
Rot. Bonds18

About diethyl 2-[[5-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-5-oxopentanoyl]amino]pentanedioate

diethyl 2-[[5-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-5-oxopentanoyl]amino]pentanedioate (PubChem CID 3104533) has the molecular formula C23H38N2O10 and a molecular weight of 502.56 g/mol. Its IUPAC name is diethyl 2-[[5-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-5-oxopentanoyl]amino]pentanedioate.

Molecular Properties

Compound Namediethyl 2-[[5-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-5-oxopentanoyl]amino]pentanedioate
PubChem CID3104533
Molecular FormulaC23H38N2O10
Molecular Weight502.56 g/mol
Exact Mass502.25
IUPAC Namediethyl 2-[[5-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-5-oxopentanoyl]amino]pentanedioate
SMILESCCOC(=O)CCC(NC(=O)CCCC(=O)NC(CCC(=O)OCC)C(=O)OCC)C(=O)OCC
InChIInChI=1S/C23H38N2O10/c1-5-32-20(28)14-12-16(22(30)34-7-3)24-18(26)10-9-11-19(27)25-17(23(31)35-8-4)13-15-21(29)33-6-2/h16-17H,5-15H2,1-4H3,(H,24,26)(H,25,27)
InChIKeyWNSDEFFLVHMYBI-UHFFFAOYSA-N
XLogP0.94
TPSA163.40 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.56
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze diethyl 2-[[5-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-5-oxopentanoyl]amino]pentanedioate with MolForge

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Related Compounds

Distearyl lauroyl glutamate
CID 53660809
2-[5-(1,3-Bis-ethoxycarbonyl-propylcarbamoyl)-pentanoylamino]-pentanedioic acid diethyl ester
CID 3104534
2-[9-(1,3-Bis-ethoxycarbonyl-propylcarbamoyl)-nonanoylamino]-pentanedioic acid diethyl ester
CID 3104562
Diethyl 2-[[3-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-3-oxopropanoyl]amino]pentanedioate
CID 3104531
2-[3-(1,3-Bis-ethoxycarbonyl-propylcarbamoyl)-propionylamino]-pentanedioic acid diethyl ester
CID 3104532
2-[8-(1,3-Bis-ethoxycarbonyl-propylcarbamoyl)-octanoylamino]-pentanedioic acid diethyl ester
CID 3104561
(4S)-4-[[(2S)-2-aminopropanoyl]amino]-5-ethoxy-5-oxopentanoic acid
CID 44390852
diethyl N-palmitoylglutamate
CID 3035506
(S)-Diethyl 2-acetamidopentanedioate
CID 12258766
L-Glutamic acid, N-acetyl-, dimethyl ester
CID 11298902
L-Glutamic acid, N-(trifluoroacetyl)-, dibutyl ester
CID 14029271
N-Acetylglutamic acid diethyl ester
CID 12258765

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[5-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-5-oxopentanoyl]amino]pentanedioate?
The IUPAC name of diethyl 2-[[5-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-5-oxopentanoyl]amino]pentanedioate (CID 3104533) is diethyl 2-[[5-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-5-oxopentanoyl]amino]pentanedioate.
What is the SMILES notation for diethyl 2-[[5-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-5-oxopentanoyl]amino]pentanedioate?
The canonical SMILES for diethyl 2-[[5-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-5-oxopentanoyl]amino]pentanedioate is CCOC(=O)CCC(NC(=O)CCCC(=O)NC(CCC(=O)OCC)C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[[5-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-5-oxopentanoyl]amino]pentanedioate?
The InChIKey is WNSDEFFLVHMYBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N2O10/c1-5-32-20(28)14-12-16(22(30)34-7-3)24-18(26)10-9-11-19(27)25-17(23(31)35-8-4)13-15-21(29)33-6-2/h16-17H,5-15H2,1-4H3,(H,24,26)(H,25,27).
What are the key properties of diethyl 2-[[5-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-5-oxopentanoyl]amino]pentanedioate?
diethyl 2-[[5-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-5-oxopentanoyl]amino]pentanedioate has a molecular weight of 502.56 g/mol, XLogP of 0.94, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[5-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-5-oxopentanoyl]amino]pentanedioate is sourced from PubChem (CID 3104533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).