diethyl 2-[[4-[(2,5-dioxopyrrolidin-1-yl)methylamino]benzoyl]amino]pentanedioate

C21H27N3O7 — CID 2849131

IUPACdiethyl 2-[[4-[(2,5-dioxopyrrolidin-1-yl)methylamino]benzoyl]amino]pentanedioate
SMILESCCOC(=O)CCC(NC(=O)c1ccc(NCN2C(=O)CCC2=O)cc1)C(=O)OCC
InChIInChI=1S/C21H27N3O7/c1-3-30-19(27)12-9-16(21(29)31-4-2)23-20(28)14-5-7-15(8-6-14)22-13-24-17(25)10-11-18(24)26/h5-8,16,22H,3-4,9-13H2,1-2H3,(H,23,28)
InChIKeyQPMMMQYNOJWQNW-UHFFFAOYSA-N
MW433.46 g/mol
LogP1.21
Rot. Bonds11

About diethyl 2-[[4-[(2,5-dioxopyrrolidin-1-yl)methylamino]benzoyl]amino]pentanedioate

diethyl 2-[[4-[(2,5-dioxopyrrolidin-1-yl)methylamino]benzoyl]amino]pentanedioate (PubChem CID 2849131) has the molecular formula C21H27N3O7 and a molecular weight of 433.46 g/mol. Its IUPAC name is diethyl 2-[[4-[(2,5-dioxopyrrolidin-1-yl)methylamino]benzoyl]amino]pentanedioate.

Molecular Properties

Compound Namediethyl 2-[[4-[(2,5-dioxopyrrolidin-1-yl)methylamino]benzoyl]amino]pentanedioate
PubChem CID2849131
Molecular FormulaC21H27N3O7
Molecular Weight433.46 g/mol
Exact Mass433.18
IUPAC Namediethyl 2-[[4-[(2,5-dioxopyrrolidin-1-yl)methylamino]benzoyl]amino]pentanedioate
SMILESCCOC(=O)CCC(NC(=O)c1ccc(NCN2C(=O)CCC2=O)cc1)C(=O)OCC
InChIInChI=1S/C21H27N3O7/c1-3-30-19(27)12-9-16(21(29)31-4-2)23-20(28)14-5-7-15(8-6-14)22-13-24-17(25)10-11-18(24)26/h5-8,16,22H,3-4,9-13H2,1-2H3,(H,23,28)
InChIKeyQPMMMQYNOJWQNW-UHFFFAOYSA-N
XLogP1.21
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[4-[(2,5-dioxopyrrolidin-1-yl)methylamino]benzoyl]amino]pentanedioate?
The IUPAC name of diethyl 2-[[4-[(2,5-dioxopyrrolidin-1-yl)methylamino]benzoyl]amino]pentanedioate (CID 2849131) is diethyl 2-[[4-[(2,5-dioxopyrrolidin-1-yl)methylamino]benzoyl]amino]pentanedioate.
What is the SMILES notation for diethyl 2-[[4-[(2,5-dioxopyrrolidin-1-yl)methylamino]benzoyl]amino]pentanedioate?
The canonical SMILES for diethyl 2-[[4-[(2,5-dioxopyrrolidin-1-yl)methylamino]benzoyl]amino]pentanedioate is CCOC(=O)CCC(NC(=O)c1ccc(NCN2C(=O)CCC2=O)cc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[[4-[(2,5-dioxopyrrolidin-1-yl)methylamino]benzoyl]amino]pentanedioate?
The InChIKey is QPMMMQYNOJWQNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O7/c1-3-30-19(27)12-9-16(21(29)31-4-2)23-20(28)14-5-7-15(8-6-14)22-13-24-17(25)10-11-18(24)26/h5-8,16,22H,3-4,9-13H2,1-2H3,(H,23,28).
What are the key properties of diethyl 2-[[4-[(2,5-dioxopyrrolidin-1-yl)methylamino]benzoyl]amino]pentanedioate?
diethyl 2-[[4-[(2,5-dioxopyrrolidin-1-yl)methylamino]benzoyl]amino]pentanedioate has a molecular weight of 433.46 g/mol, XLogP of 1.21, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[4-[(2,5-dioxopyrrolidin-1-yl)methylamino]benzoyl]amino]pentanedioate is sourced from PubChem (CID 2849131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).