[2-[2-[[2-(5-bromofuran-2-carbonyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 5-bromofuran-2-carboxylate

C16H14Br2N2O8 — CID 16522506

IUPAC[2-[2-[[2-(5-bromofuran-2-carbonyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 5-bromofuran-2-carboxylate
SMILESO=C(COC(=O)c1ccc(Br)o1)NCCNC(=O)COC(=O)c1ccc(Br)o1
InChIInChI=1S/C16H14Br2N2O8/c17-11-3-1-9(27-11)15(23)25-7-13(21)19-5-6-20-14(22)8-26-16(24)10-2-4-12(18)28-10/h1-4H,5-8H2,(H,19,21)(H,20,22)
InChIKeyRARRQGGOBXUNHQ-UHFFFAOYSA-N
MW522.10 g/mol
LogP1.64
Rot. Bonds9

About [2-[2-[[2-(5-bromofuran-2-carbonyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 5-bromofuran-2-carboxylate

[2-[2-[[2-(5-bromofuran-2-carbonyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 5-bromofuran-2-carboxylate (PubChem CID 16522506) has the molecular formula C16H14Br2N2O8 and a molecular weight of 522.10 g/mol. Its IUPAC name is [2-[2-[[2-(5-bromofuran-2-carbonyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 5-bromofuran-2-carboxylate.

Molecular Properties

Compound Name[2-[2-[[2-(5-bromofuran-2-carbonyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 5-bromofuran-2-carboxylate
PubChem CID16522506
Molecular FormulaC16H14Br2N2O8
Molecular Weight522.10 g/mol
Exact Mass519.91
IUPAC Name[2-[2-[[2-(5-bromofuran-2-carbonyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 5-bromofuran-2-carboxylate
SMILESO=C(COC(=O)c1ccc(Br)o1)NCCNC(=O)COC(=O)c1ccc(Br)o1
InChIInChI=1S/C16H14Br2N2O8/c17-11-3-1-9(27-11)15(23)25-7-13(21)19-5-6-20-14(22)8-26-16(24)10-2-4-12(18)28-10/h1-4H,5-8H2,(H,19,21)(H,20,22)
InChIKeyRARRQGGOBXUNHQ-UHFFFAOYSA-N
XLogP1.64
TPSA137.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.10
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[2-[[2-(5-bromofuran-2-carbonyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 5-bromofuran-2-carboxylate?
The IUPAC name of [2-[2-[[2-(5-bromofuran-2-carbonyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 5-bromofuran-2-carboxylate (CID 16522506) is [2-[2-[[2-(5-bromofuran-2-carbonyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 5-bromofuran-2-carboxylate.
What is the SMILES notation for [2-[2-[[2-(5-bromofuran-2-carbonyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 5-bromofuran-2-carboxylate?
The canonical SMILES for [2-[2-[[2-(5-bromofuran-2-carbonyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 5-bromofuran-2-carboxylate is O=C(COC(=O)c1ccc(Br)o1)NCCNC(=O)COC(=O)c1ccc(Br)o1.
What is the InChIKey of [2-[2-[[2-(5-bromofuran-2-carbonyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 5-bromofuran-2-carboxylate?
The InChIKey is RARRQGGOBXUNHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Br2N2O8/c17-11-3-1-9(27-11)15(23)25-7-13(21)19-5-6-20-14(22)8-26-16(24)10-2-4-12(18)28-10/h1-4H,5-8H2,(H,19,21)(H,20,22).
What are the key properties of [2-[2-[[2-(5-bromofuran-2-carbonyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 5-bromofuran-2-carboxylate?
[2-[2-[[2-(5-bromofuran-2-carbonyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 5-bromofuran-2-carboxylate has a molecular weight of 522.10 g/mol, XLogP of 1.64, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[[2-(5-bromofuran-2-carbonyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 5-bromofuran-2-carboxylate is sourced from PubChem (CID 16522506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).