1-(2-aminoethyl)pyrrole-2,5-dione;(2,5-dioxopyrrolidin-1-yl) 2-[(Z)-1-ethoxyethylideneamino]oxyacetate;ethyl (1Z)-N-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]ethanimidate

C28H39N7O13 — CID 172944542

IUPAC1-(2-aminoethyl)pyrrole-2,5-dione;(2,5-dioxopyrrolidin-1-yl) 2-[(Z)-1-ethoxyethylideneamino]oxyacetate;ethyl (1Z)-N-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]ethanimidate
SMILESCCO/C(C)=N\OCC(=O)NCCN1C(=O)C=CC1=O.CCO/C(C)=N\OCC(=O)ON1C(=O)CCC1=O.NCCN1C(=O)C=CC1=O
InChIInChI=1S/C12H17N3O5.C10H14N2O6.C6H8N2O2/c1-3-19-9(2)14-20-8-10(16)13-6-7-15-11(17)4-5-12(15)18;1-3-16-7(2)11-17-6-10(15)18-12-8(13)4-5-9(12)14;7-3-4-8-5(9)1-2-6(8)10/h4-5H,3,6-8H2,1-2H3,(H,13,16);3-6H2,1-2H3;1-2H,3-4,7H2/b14-9-;11-7-;
InChIKeyGEUHILKVBTUWGP-QNHCKWNSSA-N
MW681.66 g/mol
LogP-1.74
Rot. Bonds14

About 1-(2-aminoethyl)pyrrole-2,5-dione;(2,5-dioxopyrrolidin-1-yl) 2-[(Z)-1-ethoxyethylideneamino]oxyacetate;ethyl (1Z)-N-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]ethanimidate

1-(2-aminoethyl)pyrrole-2,5-dione;(2,5-dioxopyrrolidin-1-yl) 2-[(Z)-1-ethoxyethylideneamino]oxyacetate;ethyl (1Z)-N-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]ethanimidate (PubChem CID 172944542) has the molecular formula C28H39N7O13 and a molecular weight of 681.66 g/mol. Its IUPAC name is 1-(2-aminoethyl)pyrrole-2,5-dione;(2,5-dioxopyrrolidin-1-yl) 2-[(Z)-1-ethoxyethylideneamino]oxyacetate;ethyl (1Z)-N-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]ethanimidate.

Molecular Properties

Compound Name1-(2-aminoethyl)pyrrole-2,5-dione;(2,5-dioxopyrrolidin-1-yl) 2-[(Z)-1-ethoxyethylideneamino]oxyacetate;ethyl (1Z)-N-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]ethanimidate
PubChem CID172944542
Molecular FormulaC28H39N7O13
Molecular Weight681.66 g/mol
Exact Mass681.26
IUPAC Name1-(2-aminoethyl)pyrrole-2,5-dione;(2,5-dioxopyrrolidin-1-yl) 2-[(Z)-1-ethoxyethylideneamino]oxyacetate;ethyl (1Z)-N-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]ethanimidate
SMILESCCO/C(C)=N\OCC(=O)NCCN1C(=O)C=CC1=O.CCO/C(C)=N\OCC(=O)ON1C(=O)CCC1=O.NCCN1C(=O)C=CC1=O
InChIInChI=1S/C12H17N3O5.C10H14N2O6.C6H8N2O2/c1-3-19-9(2)14-20-8-10(16)13-6-7-15-11(17)4-5-12(15)18;1-3-16-7(2)11-17-6-10(15)18-12-8(13)4-5-9(12)14;7-3-4-8-5(9)1-2-6(8)10/h4-5H,3,6-8H2,1-2H3,(H,13,16);3-6H2,1-2H3;1-2H,3-4,7H2/b14-9-;11-7-;
InChIKeyGEUHILKVBTUWGP-QNHCKWNSSA-N
XLogP-1.74
TPSA255.20 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.66
LogP ≤ 5-1.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethyl)pyrrole-2,5-dione;(2,5-dioxopyrrolidin-1-yl) 2-[(Z)-1-ethoxyethylideneamino]oxyacetate;ethyl (1Z)-N-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]ethanimidate?
The IUPAC name of 1-(2-aminoethyl)pyrrole-2,5-dione;(2,5-dioxopyrrolidin-1-yl) 2-[(Z)-1-ethoxyethylideneamino]oxyacetate;ethyl (1Z)-N-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]ethanimidate (CID 172944542) is 1-(2-aminoethyl)pyrrole-2,5-dione;(2,5-dioxopyrrolidin-1-yl) 2-[(Z)-1-ethoxyethylideneamino]oxyacetate;ethyl (1Z)-N-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]ethanimidate.
What is the SMILES notation for 1-(2-aminoethyl)pyrrole-2,5-dione;(2,5-dioxopyrrolidin-1-yl) 2-[(Z)-1-ethoxyethylideneamino]oxyacetate;ethyl (1Z)-N-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]ethanimidate?
The canonical SMILES for 1-(2-aminoethyl)pyrrole-2,5-dione;(2,5-dioxopyrrolidin-1-yl) 2-[(Z)-1-ethoxyethylideneamino]oxyacetate;ethyl (1Z)-N-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]ethanimidate is CCO/C(C)=N\OCC(=O)NCCN1C(=O)C=CC1=O.CCO/C(C)=N\OCC(=O)ON1C(=O)CCC1=O.NCCN1C(=O)C=CC1=O.
What is the InChIKey of 1-(2-aminoethyl)pyrrole-2,5-dione;(2,5-dioxopyrrolidin-1-yl) 2-[(Z)-1-ethoxyethylideneamino]oxyacetate;ethyl (1Z)-N-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]ethanimidate?
The InChIKey is GEUHILKVBTUWGP-QNHCKWNSSA-N. The full InChI is InChI=1S/C12H17N3O5.C10H14N2O6.C6H8N2O2/c1-3-19-9(2)14-20-8-10(16)13-6-7-15-11(17)4-5-12(15)18;1-3-16-7(2)11-17-6-10(15)18-12-8(13)4-5-9(12)14;7-3-4-8-5(9)1-2-6(8)10/h4-5H,3,6-8H2,1-2H3,(H,13,16);3-6H2,1-2H3;1-2H,3-4,7H2/b14-9-;11-7-;.
What are the key properties of 1-(2-aminoethyl)pyrrole-2,5-dione;(2,5-dioxopyrrolidin-1-yl) 2-[(Z)-1-ethoxyethylideneamino]oxyacetate;ethyl (1Z)-N-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]ethanimidate?
1-(2-aminoethyl)pyrrole-2,5-dione;(2,5-dioxopyrrolidin-1-yl) 2-[(Z)-1-ethoxyethylideneamino]oxyacetate;ethyl (1Z)-N-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]ethanimidate has a molecular weight of 681.66 g/mol, XLogP of -1.74, 14 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethyl)pyrrole-2,5-dione;(2,5-dioxopyrrolidin-1-yl) 2-[(Z)-1-ethoxyethylideneamino]oxyacetate;ethyl (1Z)-N-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]ethanimidate is sourced from PubChem (CID 172944542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).