(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[(3-bromo-2-oxopropyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

C18H29BrN2O9 — CID 87261762

IUPAC(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[(3-bromo-2-oxopropyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
SMILESO=C(CBr)CNCCOCCOCCOCCOCCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C18H29BrN2O9/c19-13-15(22)14-20-4-6-27-8-10-29-12-11-28-9-7-26-5-3-18(25)30-21-16(23)1-2-17(21)24/h20H,1-14H2
InChIKeyOAVRGOGCPPEHMY-UHFFFAOYSA-N
MW497.34 g/mol
LogP-0.40
Rot. Bonds19

About (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[(3-bromo-2-oxopropyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[(3-bromo-2-oxopropyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 87261762) has the molecular formula C18H29BrN2O9 and a molecular weight of 497.34 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[(3-bromo-2-oxopropyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[(3-bromo-2-oxopropyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
PubChem CID87261762
Molecular FormulaC18H29BrN2O9
Molecular Weight497.34 g/mol
Exact Mass496.11
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[(3-bromo-2-oxopropyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
SMILESO=C(CBr)CNCCOCCOCCOCCOCCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C18H29BrN2O9/c19-13-15(22)14-20-4-6-27-8-10-29-12-11-28-9-7-26-5-3-18(25)30-21-16(23)1-2-17(21)24/h20H,1-14H2
InChIKeyOAVRGOGCPPEHMY-UHFFFAOYSA-N
XLogP-0.40
TPSA129.70 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.34
LogP ≤ 5-0.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 77078534
(2,5-dioxopyrrolidin-1-yl) 3-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]propanoate
CID 13055590
(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;methane
CID 161065526
(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-(methylamino)ethoxy]ethoxy]propanoate
CID 90143112
(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[(2-hydroxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 90179191
(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 51340983
(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 89254876
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 77078181
(2,5-dioxopyrrolidin-1-yl) 6-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexanoate
CID 87561673
(2,5-dioxopyrrolidin-1-yl) 3-[2-(2-aminoethoxy)ethoxy]propanoate;ethane
CID 178089902
CID 166022973
CID 166022973
(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]propanoate
CID 135157347

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[(3-bromo-2-oxopropyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[(3-bromo-2-oxopropyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (CID 87261762) is (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[(3-bromo-2-oxopropyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[(3-bromo-2-oxopropyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[(3-bromo-2-oxopropyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is O=C(CBr)CNCCOCCOCCOCCOCCC(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[(3-bromo-2-oxopropyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
The InChIKey is OAVRGOGCPPEHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29BrN2O9/c19-13-15(22)14-20-4-6-27-8-10-29-12-11-28-9-7-26-5-3-18(25)30-21-16(23)1-2-17(21)24/h20H,1-14H2.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[(3-bromo-2-oxopropyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[(3-bromo-2-oxopropyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 497.34 g/mol, XLogP of -0.40, 19 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[(3-bromo-2-oxopropyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 87261762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).