diethyl 2-[[4-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-4-oxobutanoyl]amino]pentanedioate

C22H36N2O10 — CID 3104532

IUPACdiethyl 2-[[4-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-4-oxobutanoyl]amino]pentanedioate
SMILESCCOC(=O)CCC(NC(=O)CCC(=O)NC(CCC(=O)OCC)C(=O)OCC)C(=O)OCC
InChIInChI=1S/C22H36N2O10/c1-5-31-19(27)13-9-15(21(29)33-7-3)23-17(25)11-12-18(26)24-16(22(30)34-8-4)10-14-20(28)32-6-2/h15-16H,5-14H2,1-4H3,(H,23,25)(H,24,26)
InChIKeyAVFOBBZBBCVOHQ-UHFFFAOYSA-N
MW488.53 g/mol
LogP0.55
Rot. Bonds17

About diethyl 2-[[4-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-4-oxobutanoyl]amino]pentanedioate

diethyl 2-[[4-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-4-oxobutanoyl]amino]pentanedioate (PubChem CID 3104532) has the molecular formula C22H36N2O10 and a molecular weight of 488.53 g/mol. Its IUPAC name is diethyl 2-[[4-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-4-oxobutanoyl]amino]pentanedioate.

Molecular Properties

Compound Namediethyl 2-[[4-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-4-oxobutanoyl]amino]pentanedioate
PubChem CID3104532
Molecular FormulaC22H36N2O10
Molecular Weight488.53 g/mol
Exact Mass488.24
IUPAC Namediethyl 2-[[4-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-4-oxobutanoyl]amino]pentanedioate
SMILESCCOC(=O)CCC(NC(=O)CCC(=O)NC(CCC(=O)OCC)C(=O)OCC)C(=O)OCC
InChIInChI=1S/C22H36N2O10/c1-5-31-19(27)13-9-15(21(29)33-7-3)23-17(25)11-12-18(26)24-16(22(30)34-8-4)10-14-20(28)32-6-2/h15-16H,5-14H2,1-4H3,(H,23,25)(H,24,26)
InChIKeyAVFOBBZBBCVOHQ-UHFFFAOYSA-N
XLogP0.55
TPSA163.40 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.53
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[4-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-4-oxobutanoyl]amino]pentanedioate?
The IUPAC name of diethyl 2-[[4-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-4-oxobutanoyl]amino]pentanedioate (CID 3104532) is diethyl 2-[[4-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-4-oxobutanoyl]amino]pentanedioate.
What is the SMILES notation for diethyl 2-[[4-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-4-oxobutanoyl]amino]pentanedioate?
The canonical SMILES for diethyl 2-[[4-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-4-oxobutanoyl]amino]pentanedioate is CCOC(=O)CCC(NC(=O)CCC(=O)NC(CCC(=O)OCC)C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[[4-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-4-oxobutanoyl]amino]pentanedioate?
The InChIKey is AVFOBBZBBCVOHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N2O10/c1-5-31-19(27)13-9-15(21(29)33-7-3)23-17(25)11-12-18(26)24-16(22(30)34-8-4)10-14-20(28)32-6-2/h15-16H,5-14H2,1-4H3,(H,23,25)(H,24,26).
What are the key properties of diethyl 2-[[4-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-4-oxobutanoyl]amino]pentanedioate?
diethyl 2-[[4-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-4-oxobutanoyl]amino]pentanedioate has a molecular weight of 488.53 g/mol, XLogP of 0.55, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[4-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-4-oxobutanoyl]amino]pentanedioate is sourced from PubChem (CID 3104532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).