[2-[2-[[2-(3-bromobenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 3-bromobenzoate

C20H18Br2N2O6 — CID 24683585

IUPAC[2-[2-[[2-(3-bromobenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 3-bromobenzoate
SMILESO=C(COC(=O)c1cccc(Br)c1)NCCNC(=O)COC(=O)c1cccc(Br)c1
InChIInChI=1S/C20H18Br2N2O6/c21-15-5-1-3-13(9-15)19(27)29-11-17(25)23-7-8-24-18(26)12-30-20(28)14-4-2-6-16(22)10-14/h1-6,9-10H,7-8,11-12H2,(H,23,25)(H,24,26)
InChIKeyCYWXZVHEPRTPHM-UHFFFAOYSA-N
MW542.18 g/mol
LogP2.46
Rot. Bonds9

About [2-[2-[[2-(3-bromobenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 3-bromobenzoate

[2-[2-[[2-(3-bromobenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 3-bromobenzoate (PubChem CID 24683585) has the molecular formula C20H18Br2N2O6 and a molecular weight of 542.18 g/mol. Its IUPAC name is [2-[2-[[2-(3-bromobenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 3-bromobenzoate.

Molecular Properties

Compound Name[2-[2-[[2-(3-bromobenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 3-bromobenzoate
PubChem CID24683585
Molecular FormulaC20H18Br2N2O6
Molecular Weight542.18 g/mol
Exact Mass539.95
IUPAC Name[2-[2-[[2-(3-bromobenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 3-bromobenzoate
SMILESO=C(COC(=O)c1cccc(Br)c1)NCCNC(=O)COC(=O)c1cccc(Br)c1
InChIInChI=1S/C20H18Br2N2O6/c21-15-5-1-3-13(9-15)19(27)29-11-17(25)23-7-8-24-18(26)12-30-20(28)14-4-2-6-16(22)10-14/h1-6,9-10H,7-8,11-12H2,(H,23,25)(H,24,26)
InChIKeyCYWXZVHEPRTPHM-UHFFFAOYSA-N
XLogP2.46
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.18
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(Cyclopentylamino)-2-oxoethyl] 4-bromobenzoate
CID 2357296
2-(Cyclopentylamino)-2-oxoethyl 2-bromobenzoate
CID 2381938
[2-(Ethylamino)-2-oxoethyl] 3-bromobenzoate
CID 2398852
2-(Benzylamino)-2-oxoethyl 4-bromobenzoate
CID 2357319
[2-(Cyclopentylcarbamoylamino)-2-oxoethyl] 3-bromobenzoate
CID 2495453
[2-Oxo-2-(1-phenylethylamino)ethyl] 2-bromobenzoate
CID 4626285
[2-[2-[[2-(3,5-Dimethylbenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 24677736
[2-[2-(Cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-bromobenzoate
CID 2394083
3-bromobenzyl N-benzoylglycinate
CID 733925
2-Morpholin-4-yl-2-oxoethyl 4-bromobenzoate
CID 1505705
[2-(Cyclooctylamino)-2-oxoethyl] 2-bromobenzoate
CID 2381881
[2-(Cyclohexylmethylamino)-2-oxoethyl] 2-bromobenzoate
CID 2381947

Frequently Asked Questions

What is the IUPAC name of [2-[2-[[2-(3-bromobenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 3-bromobenzoate?
The IUPAC name of [2-[2-[[2-(3-bromobenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 3-bromobenzoate (CID 24683585) is [2-[2-[[2-(3-bromobenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 3-bromobenzoate.
What is the SMILES notation for [2-[2-[[2-(3-bromobenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 3-bromobenzoate?
The canonical SMILES for [2-[2-[[2-(3-bromobenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 3-bromobenzoate is O=C(COC(=O)c1cccc(Br)c1)NCCNC(=O)COC(=O)c1cccc(Br)c1.
What is the InChIKey of [2-[2-[[2-(3-bromobenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 3-bromobenzoate?
The InChIKey is CYWXZVHEPRTPHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Br2N2O6/c21-15-5-1-3-13(9-15)19(27)29-11-17(25)23-7-8-24-18(26)12-30-20(28)14-4-2-6-16(22)10-14/h1-6,9-10H,7-8,11-12H2,(H,23,25)(H,24,26).
What are the key properties of [2-[2-[[2-(3-bromobenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 3-bromobenzoate?
[2-[2-[[2-(3-bromobenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 3-bromobenzoate has a molecular weight of 542.18 g/mol, XLogP of 2.46, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[[2-(3-bromobenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 3-bromobenzoate is sourced from PubChem (CID 24683585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).