(2,5-dioxopyrrolidin-1-yl) 8-[8-(methylamino)octanoylamino]octanoate

C21H37N3O5 — CID 90201558

IUPAC(2,5-dioxopyrrolidin-1-yl) 8-[8-(methylamino)octanoylamino]octanoate
SMILESCNCCCCCCCC(=O)NCCCCCCCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C21H37N3O5/c1-22-16-10-6-2-4-8-12-18(25)23-17-11-7-3-5-9-13-21(28)29-24-19(26)14-15-20(24)27/h22H,2-17H2,1H3,(H,23,25)
InChIKeyDUNMFDKYGZTQQM-UHFFFAOYSA-N
MW411.54 g/mol
LogP2.61
Rot. Bonds17

About (2,5-dioxopyrrolidin-1-yl) 8-[8-(methylamino)octanoylamino]octanoate

(2,5-dioxopyrrolidin-1-yl) 8-[8-(methylamino)octanoylamino]octanoate (PubChem CID 90201558) has the molecular formula C21H37N3O5 and a molecular weight of 411.54 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 8-[8-(methylamino)octanoylamino]octanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 8-[8-(methylamino)octanoylamino]octanoate
PubChem CID90201558
Molecular FormulaC21H37N3O5
Molecular Weight411.54 g/mol
Exact Mass411.27
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 8-[8-(methylamino)octanoylamino]octanoate
SMILESCNCCCCCCCC(=O)NCCCCCCCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C21H37N3O5/c1-22-16-10-6-2-4-8-12-18(25)23-17-11-7-3-5-9-13-21(28)29-24-19(26)14-15-20(24)27/h22H,2-17H2,1H3,(H,23,25)
InChIKeyDUNMFDKYGZTQQM-UHFFFAOYSA-N
XLogP2.61
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.54
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 8-[8-(methylamino)octanoylamino]octanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 8-[8-(methylamino)octanoylamino]octanoate (CID 90201558) is (2,5-dioxopyrrolidin-1-yl) 8-[8-(methylamino)octanoylamino]octanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 8-[8-(methylamino)octanoylamino]octanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 8-[8-(methylamino)octanoylamino]octanoate is CNCCCCCCCC(=O)NCCCCCCCC(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 8-[8-(methylamino)octanoylamino]octanoate?
The InChIKey is DUNMFDKYGZTQQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N3O5/c1-22-16-10-6-2-4-8-12-18(25)23-17-11-7-3-5-9-13-21(28)29-24-19(26)14-15-20(24)27/h22H,2-17H2,1H3,(H,23,25).
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 8-[8-(methylamino)octanoylamino]octanoate?
(2,5-dioxopyrrolidin-1-yl) 8-[8-(methylamino)octanoylamino]octanoate has a molecular weight of 411.54 g/mol, XLogP of 2.61, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 8-[8-(methylamino)octanoylamino]octanoate is sourced from PubChem (CID 90201558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).