diethyl 2-[[6-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-6-oxohexanoyl]amino]pentanedioate

C24H40N2O10 — CID 3104534

IUPACdiethyl 2-[[6-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-6-oxohexanoyl]amino]pentanedioate
SMILESCCOC(=O)CCC(NC(=O)CCCCC(=O)NC(CCC(=O)OCC)C(=O)OCC)C(=O)OCC
InChIInChI=1S/C24H40N2O10/c1-5-33-21(29)15-13-17(23(31)35-7-3)25-19(27)11-9-10-12-20(28)26-18(24(32)36-8-4)14-16-22(30)34-6-2/h17-18H,5-16H2,1-4H3,(H,25,27)(H,26,28)
InChIKeyMAOXMQLAZLLHCM-UHFFFAOYSA-N
MW516.59 g/mol
LogP1.33
Rot. Bonds19

About diethyl 2-[[6-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-6-oxohexanoyl]amino]pentanedioate

diethyl 2-[[6-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-6-oxohexanoyl]amino]pentanedioate (PubChem CID 3104534) has the molecular formula C24H40N2O10 and a molecular weight of 516.59 g/mol. Its IUPAC name is diethyl 2-[[6-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-6-oxohexanoyl]amino]pentanedioate.

Molecular Properties

Compound Namediethyl 2-[[6-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-6-oxohexanoyl]amino]pentanedioate
PubChem CID3104534
Molecular FormulaC24H40N2O10
Molecular Weight516.59 g/mol
Exact Mass516.27
IUPAC Namediethyl 2-[[6-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-6-oxohexanoyl]amino]pentanedioate
SMILESCCOC(=O)CCC(NC(=O)CCCCC(=O)NC(CCC(=O)OCC)C(=O)OCC)C(=O)OCC
InChIInChI=1S/C24H40N2O10/c1-5-33-21(29)15-13-17(23(31)35-7-3)25-19(27)11-9-10-12-20(28)26-18(24(32)36-8-4)14-16-22(30)34-6-2/h17-18H,5-16H2,1-4H3,(H,25,27)(H,26,28)
InChIKeyMAOXMQLAZLLHCM-UHFFFAOYSA-N
XLogP1.33
TPSA163.40 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.59
LogP ≤ 51.33
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'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[6-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-6-oxohexanoyl]amino]pentanedioate?
The IUPAC name of diethyl 2-[[6-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-6-oxohexanoyl]amino]pentanedioate (CID 3104534) is diethyl 2-[[6-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-6-oxohexanoyl]amino]pentanedioate.
What is the SMILES notation for diethyl 2-[[6-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-6-oxohexanoyl]amino]pentanedioate?
The canonical SMILES for diethyl 2-[[6-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-6-oxohexanoyl]amino]pentanedioate is CCOC(=O)CCC(NC(=O)CCCCC(=O)NC(CCC(=O)OCC)C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[[6-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-6-oxohexanoyl]amino]pentanedioate?
The InChIKey is MAOXMQLAZLLHCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N2O10/c1-5-33-21(29)15-13-17(23(31)35-7-3)25-19(27)11-9-10-12-20(28)26-18(24(32)36-8-4)14-16-22(30)34-6-2/h17-18H,5-16H2,1-4H3,(H,25,27)(H,26,28).
What are the key properties of diethyl 2-[[6-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-6-oxohexanoyl]amino]pentanedioate?
diethyl 2-[[6-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-6-oxohexanoyl]amino]pentanedioate has a molecular weight of 516.59 g/mol, XLogP of 1.33, 19 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[6-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-6-oxohexanoyl]amino]pentanedioate is sourced from PubChem (CID 3104534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).