(2,5-dioxopyrrolidin-1-yl) 6-[(2-fluoro-2-propylhept-3-ynoyl)amino]hexanoate

C20H29FN2O5 — CID 118533343

IUPAC(2,5-dioxopyrrolidin-1-yl) 6-[(2-fluoro-2-propylhept-3-ynoyl)amino]hexanoate
SMILESCCCC#CC(F)(CCC)C(=O)NCCCCCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C20H29FN2O5/c1-3-5-8-14-20(21,13-4-2)19(27)22-15-9-6-7-10-18(26)28-23-16(24)11-12-17(23)25/h3-7,9-13,15H2,1-2H3,(H,22,27)
InChIKeyXEMWNJCJIPCFDW-UHFFFAOYSA-N
MW396.46 g/mol
LogP2.58
Rot. Bonds11

About (2,5-dioxopyrrolidin-1-yl) 6-[(2-fluoro-2-propylhept-3-ynoyl)amino]hexanoate

(2,5-dioxopyrrolidin-1-yl) 6-[(2-fluoro-2-propylhept-3-ynoyl)amino]hexanoate (PubChem CID 118533343) has the molecular formula C20H29FN2O5 and a molecular weight of 396.46 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 6-[(2-fluoro-2-propylhept-3-ynoyl)amino]hexanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 6-[(2-fluoro-2-propylhept-3-ynoyl)amino]hexanoate
PubChem CID118533343
Molecular FormulaC20H29FN2O5
Molecular Weight396.46 g/mol
Exact Mass396.21
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 6-[(2-fluoro-2-propylhept-3-ynoyl)amino]hexanoate
SMILESCCCC#CC(F)(CCC)C(=O)NCCCCCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C20H29FN2O5/c1-3-5-8-14-20(21,13-4-2)19(27)22-15-9-6-7-10-18(26)28-23-16(24)11-12-17(23)25/h3-7,9-13,15H2,1-2H3,(H,22,27)
InChIKeyXEMWNJCJIPCFDW-UHFFFAOYSA-N
XLogP2.58
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[(2-fluoro-2-propylhept-3-ynoyl)amino]hexanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[(2-fluoro-2-propylhept-3-ynoyl)amino]hexanoate (CID 118533343) is (2,5-dioxopyrrolidin-1-yl) 6-[(2-fluoro-2-propylhept-3-ynoyl)amino]hexanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 6-[(2-fluoro-2-propylhept-3-ynoyl)amino]hexanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 6-[(2-fluoro-2-propylhept-3-ynoyl)amino]hexanoate is CCCC#CC(F)(CCC)C(=O)NCCCCCC(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 6-[(2-fluoro-2-propylhept-3-ynoyl)amino]hexanoate?
The InChIKey is XEMWNJCJIPCFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FN2O5/c1-3-5-8-14-20(21,13-4-2)19(27)22-15-9-6-7-10-18(26)28-23-16(24)11-12-17(23)25/h3-7,9-13,15H2,1-2H3,(H,22,27).
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 6-[(2-fluoro-2-propylhept-3-ynoyl)amino]hexanoate?
(2,5-dioxopyrrolidin-1-yl) 6-[(2-fluoro-2-propylhept-3-ynoyl)amino]hexanoate has a molecular weight of 396.46 g/mol, XLogP of 2.58, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 6-[(2-fluoro-2-propylhept-3-ynoyl)amino]hexanoate is sourced from PubChem (CID 118533343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).