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

C17H27BrN2O9 — CID 77078534

IUPAC(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
SMILESO=C(CBr)NCCOCCOCCOCCOCCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C17H27BrN2O9/c18-13-14(21)19-4-6-26-8-10-28-12-11-27-9-7-25-5-3-17(24)29-20-15(22)1-2-16(20)23/h1-13H2,(H,19,21)
InChIKeyBONNYNBXMCRXBJ-UHFFFAOYSA-N
MW483.31 g/mol
LogP-0.44
Rot. Bonds17

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

(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 77078534) has the molecular formula C17H27BrN2O9 and a molecular weight of 483.31 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
PubChem CID77078534
Molecular FormulaC17H27BrN2O9
Molecular Weight483.31 g/mol
Exact Mass482.09
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
SMILESO=C(CBr)NCCOCCOCCOCCOCCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C17H27BrN2O9/c18-13-14(21)19-4-6-26-8-10-28-12-11-27-9-7-25-5-3-17(24)29-20-15(22)1-2-16(20)23/h1-13H2,(H,19,21)
InChIKeyBONNYNBXMCRXBJ-UHFFFAOYSA-N
XLogP-0.44
TPSA129.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.31
LogP ≤ 5-0.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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) 6-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexanoate
CID 87561673
(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-(butanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 129271799
(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[3-(methylamino)propanoylamino]ethoxy]ethoxy]ethoxy]propanoate
CID 134424013
(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-[(3-bromo-2-oxopropyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 87261762
(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[3-(2-methoxyethoxy)propanoylamino]ethoxy]ethoxy]propanoate;3-[2-[2-[3-(2-methoxyethoxy)propanoylamino]ethoxy]ethoxy]propanoic acid
CID 158923450
(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[3-[3-[3-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]prop-2-enoxy]propanoylamino]ethoxy]ethoxy]ethoxy]propanoate
CID 118440419
(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-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 156597084
(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-(8-formamidooctanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 135199706
(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-(methylamino)ethoxy]ethoxy]propanoate
CID 90143112

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (CID 77078534) is (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is O=C(CBr)NCCOCCOCCOCCOCCC(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
The InChIKey is BONNYNBXMCRXBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrN2O9/c18-13-14(21)19-4-6-26-8-10-28-12-11-27-9-7-25-5-3-17(24)29-20-15(22)1-2-16(20)23/h1-13H2,(H,19,21).
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 483.31 g/mol, XLogP of -0.44, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 77078534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).