(2,5-dioxopyrrolidin-1-yl) 2-[2-[[(6E)-5,8-dihydro-4H-1,3-dioxocin-5-yl]oxycarbonylamino]-5-(hydroxymethyl)anilino]acetate

C20H23N3O9 — CID 121291271

IUPAC(2,5-dioxopyrrolidin-1-yl) 2-[2-[[(6E)-5,8-dihydro-4H-1,3-dioxocin-5-yl]oxycarbonylamino]-5-(hydroxymethyl)anilino]acetate
SMILESO=C(CNc1cc(CO)ccc1NC(=O)OC1/C=C\COCOC1)ON1C(=O)CCC1=O
InChIInChI=1S/C20H23N3O9/c24-10-13-3-4-15(22-20(28)31-14-2-1-7-29-12-30-11-14)16(8-13)21-9-19(27)32-23-17(25)5-6-18(23)26/h1-4,8,14,21,24H,5-7,9-12H2,(H,22,28)/b2-1-
InChIKeyIANOEXWSNVQEIA-UPHRSURJSA-N
MW449.42 g/mol
LogP0.68
Rot. Bonds7

About (2,5-dioxopyrrolidin-1-yl) 2-[2-[[(6E)-5,8-dihydro-4H-1,3-dioxocin-5-yl]oxycarbonylamino]-5-(hydroxymethyl)anilino]acetate

(2,5-dioxopyrrolidin-1-yl) 2-[2-[[(6E)-5,8-dihydro-4H-1,3-dioxocin-5-yl]oxycarbonylamino]-5-(hydroxymethyl)anilino]acetate (PubChem CID 121291271) has the molecular formula C20H23N3O9 and a molecular weight of 449.42 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 2-[2-[[(6E)-5,8-dihydro-4H-1,3-dioxocin-5-yl]oxycarbonylamino]-5-(hydroxymethyl)anilino]acetate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 2-[2-[[(6E)-5,8-dihydro-4H-1,3-dioxocin-5-yl]oxycarbonylamino]-5-(hydroxymethyl)anilino]acetate
PubChem CID121291271
Molecular FormulaC20H23N3O9
Molecular Weight449.42 g/mol
Exact Mass449.14
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 2-[2-[[(6E)-5,8-dihydro-4H-1,3-dioxocin-5-yl]oxycarbonylamino]-5-(hydroxymethyl)anilino]acetate
SMILESO=C(CNc1cc(CO)ccc1NC(=O)OC1/C=C\COCOC1)ON1C(=O)CCC1=O
InChIInChI=1S/C20H23N3O9/c24-10-13-3-4-15(22-20(28)31-14-2-1-7-29-12-30-11-14)16(8-13)21-9-19(27)32-23-17(25)5-6-18(23)26/h1-4,8,14,21,24H,5-7,9-12H2,(H,22,28)/b2-1-
InChIKeyIANOEXWSNVQEIA-UPHRSURJSA-N
XLogP0.68
TPSA152.73 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.42
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2,5-dioxopyrrolidin-1-yl) 2-[2-[[(6E)-5,8-dihydro-4H-1,3-dioxocin-5-yl]oxycarbonylamino]-5-(hydroxymethyl)anilino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-[2-[[(6E)-5,8-dihydro-4H-1,3-dioxocin-5-yl]oxycarbonylamino]-5-(hydroxymethyl)anilino]acetate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-[2-[[(6E)-5,8-dihydro-4H-1,3-dioxocin-5-yl]oxycarbonylamino]-5-(hydroxymethyl)anilino]acetate (CID 121291271) is (2,5-dioxopyrrolidin-1-yl) 2-[2-[[(6E)-5,8-dihydro-4H-1,3-dioxocin-5-yl]oxycarbonylamino]-5-(hydroxymethyl)anilino]acetate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 2-[2-[[(6E)-5,8-dihydro-4H-1,3-dioxocin-5-yl]oxycarbonylamino]-5-(hydroxymethyl)anilino]acetate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 2-[2-[[(6E)-5,8-dihydro-4H-1,3-dioxocin-5-yl]oxycarbonylamino]-5-(hydroxymethyl)anilino]acetate is O=C(CNc1cc(CO)ccc1NC(=O)OC1/C=C\COCOC1)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 2-[2-[[(6E)-5,8-dihydro-4H-1,3-dioxocin-5-yl]oxycarbonylamino]-5-(hydroxymethyl)anilino]acetate?
The InChIKey is IANOEXWSNVQEIA-UPHRSURJSA-N. The full InChI is InChI=1S/C20H23N3O9/c24-10-13-3-4-15(22-20(28)31-14-2-1-7-29-12-30-11-14)16(8-13)21-9-19(27)32-23-17(25)5-6-18(23)26/h1-4,8,14,21,24H,5-7,9-12H2,(H,22,28)/b2-1-.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 2-[2-[[(6E)-5,8-dihydro-4H-1,3-dioxocin-5-yl]oxycarbonylamino]-5-(hydroxymethyl)anilino]acetate?
(2,5-dioxopyrrolidin-1-yl) 2-[2-[[(6E)-5,8-dihydro-4H-1,3-dioxocin-5-yl]oxycarbonylamino]-5-(hydroxymethyl)anilino]acetate has a molecular weight of 449.42 g/mol, XLogP of 0.68, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 2-[2-[[(6E)-5,8-dihydro-4H-1,3-dioxocin-5-yl]oxycarbonylamino]-5-(hydroxymethyl)anilino]acetate is sourced from PubChem (CID 121291271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).