(2,5-dioxopyrrolidin-1-yl) 2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-4-(prop-2-ynylamino)butanoate

C17H23N3O5 — CID 59498648

IUPAC(2,5-dioxopyrrolidin-1-yl) 2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-4-(prop-2-ynylamino)butanoate
SMILESC#CCNC(CC(C)(C)C(=O)ON1C(=O)CCC1=O)N1CCCC1=O
InChIInChI=1S/C17H23N3O5/c1-4-9-18-12(19-10-5-6-13(19)21)11-17(2,3)16(24)25-20-14(22)7-8-15(20)23/h1,12,18H,5-11H2,2-3H3
InChIKeyDXZHTKQVMSMGMT-UHFFFAOYSA-N
MW349.39 g/mol
LogP0.18
Rot. Bonds7

About (2,5-dioxopyrrolidin-1-yl) 2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-4-(prop-2-ynylamino)butanoate

(2,5-dioxopyrrolidin-1-yl) 2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-4-(prop-2-ynylamino)butanoate (PubChem CID 59498648) has the molecular formula C17H23N3O5 and a molecular weight of 349.39 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-4-(prop-2-ynylamino)butanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-4-(prop-2-ynylamino)butanoate
PubChem CID59498648
Molecular FormulaC17H23N3O5
Molecular Weight349.39 g/mol
Exact Mass349.16
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-4-(prop-2-ynylamino)butanoate
SMILESC#CCNC(CC(C)(C)C(=O)ON1C(=O)CCC1=O)N1CCCC1=O
InChIInChI=1S/C17H23N3O5/c1-4-9-18-12(19-10-5-6-13(19)21)11-17(2,3)16(24)25-20-14(22)7-8-15(20)23/h1,12,18H,5-11H2,2-3H3
InChIKeyDXZHTKQVMSMGMT-UHFFFAOYSA-N
XLogP0.18
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2,5-dioxopyrrolidin-1-yl) 2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-4-(prop-2-ynylamino)butanoate 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-dimethyl-4-(2-oxopyrrolidin-1-yl)-4-(prop-2-ynylamino)butanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-4-(prop-2-ynylamino)butanoate (CID 59498648) is (2,5-dioxopyrrolidin-1-yl) 2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-4-(prop-2-ynylamino)butanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-4-(prop-2-ynylamino)butanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-4-(prop-2-ynylamino)butanoate is C#CCNC(CC(C)(C)C(=O)ON1C(=O)CCC1=O)N1CCCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-4-(prop-2-ynylamino)butanoate?
The InChIKey is DXZHTKQVMSMGMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O5/c1-4-9-18-12(19-10-5-6-13(19)21)11-17(2,3)16(24)25-20-14(22)7-8-15(20)23/h1,12,18H,5-11H2,2-3H3.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-4-(prop-2-ynylamino)butanoate?
(2,5-dioxopyrrolidin-1-yl) 2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-4-(prop-2-ynylamino)butanoate has a molecular weight of 349.39 g/mol, XLogP of 0.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-4-(prop-2-ynylamino)butanoate is sourced from PubChem (CID 59498648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).