[(E,1S,2S)-1-(3,5-dibromo-2-hydroxyphenyl)-5-(hydroxyamino)-2-methyl-5-oxopent-3-enyl] N-benzoylcarbamate

C20H18Br2N2O6 — CID 23778737

IUPAC[(E,1S,2S)-1-(3,5-dibromo-2-hydroxyphenyl)-5-(hydroxyamino)-2-methyl-5-oxopent-3-enyl] N-benzoylcarbamate
SMILESC[C@@H](/C=C/C(=O)NO)[C@H](OC(=O)NC(=O)c1ccccc1)c1cc(Br)cc(Br)c1O
InChIInChI=1S/C20H18Br2N2O6/c1-11(7-8-16(25)24-29)18(14-9-13(21)10-15(22)17(14)26)30-20(28)23-19(27)12-5-3-2-4-6-12/h2-11,18,26,29H,1H3,(H,24,25)(H,23,27,28)/b8-7+/t11-,18-/m0/s1
InChIKeyLTEDQQZFDHNRKK-NBHMFPSUSA-N
MW542.18 g/mol
LogP4.22
Rot. Bonds6

About [(E,1S,2S)-1-(3,5-dibromo-2-hydroxyphenyl)-5-(hydroxyamino)-2-methyl-5-oxopent-3-enyl] N-benzoylcarbamate

[(E,1S,2S)-1-(3,5-dibromo-2-hydroxyphenyl)-5-(hydroxyamino)-2-methyl-5-oxopent-3-enyl] N-benzoylcarbamate (PubChem CID 23778737) has the molecular formula C20H18Br2N2O6 and a molecular weight of 542.18 g/mol. Its IUPAC name is [(E,1S,2S)-1-(3,5-dibromo-2-hydroxyphenyl)-5-(hydroxyamino)-2-methyl-5-oxopent-3-enyl] N-benzoylcarbamate.

Molecular Properties

Compound Name[(E,1S,2S)-1-(3,5-dibromo-2-hydroxyphenyl)-5-(hydroxyamino)-2-methyl-5-oxopent-3-enyl] N-benzoylcarbamate
PubChem CID23778737
Molecular FormulaC20H18Br2N2O6
Molecular Weight542.18 g/mol
Exact Mass539.95
IUPAC Name[(E,1S,2S)-1-(3,5-dibromo-2-hydroxyphenyl)-5-(hydroxyamino)-2-methyl-5-oxopent-3-enyl] N-benzoylcarbamate
SMILESC[C@@H](/C=C/C(=O)NO)[C@H](OC(=O)NC(=O)c1ccccc1)c1cc(Br)cc(Br)c1O
InChIInChI=1S/C20H18Br2N2O6/c1-11(7-8-16(25)24-29)18(14-9-13(21)10-15(22)17(14)26)30-20(28)23-19(27)12-5-3-2-4-6-12/h2-11,18,26,29H,1H3,(H,24,25)(H,23,27,28)/b8-7+/t11-,18-/m0/s1
InChIKeyLTEDQQZFDHNRKK-NBHMFPSUSA-N
XLogP4.22
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.18
LogP ≤ 54.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(E,1S,2S)-1-(3,5-dibromo-2-hydroxyphenyl)-5-(hydroxyamino)-2-methyl-5-oxopent-3-enyl] N-benzoylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(E,1R,2S)-5-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-methyl-5-oxopent-3-enyl] N-benzoylcarbamate
CID 23778768
[(E,1R,2R)-1-(5-bromo-2-hydroxyphenyl)-5-(hydroxyamino)-2-methyl-5-oxopent-3-enyl] N-benzoylcarbamate
CID 23948455
[(E,1R,2R)-1-(3,5-dibromo-2-hydroxyphenyl)-2-ethoxy-7-(hydroxyamino)-7-oxohept-5-enyl] N-benzoylcarbamate
CID 23778751
[(E,1R,2S)-5-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-benzoylcarbamate
CID 23864820
[(E,1S)-1-(3,5-dibromo-2-hydroxyphenyl)-5-(hydroxyamino)-5-oxopent-3-enyl] N-benzoylcarbamate
CID 23836400
(E,4S,5S)-5-(3,5-dibromo-2-hydroxyphenyl)-4-methyl-5-(phenylcarbamoyloxy)pent-2-enoic acid
CID 23892469
[(E,1R,2S)-5-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-methyl-5-oxopent-3-enyl] N-phenylcarbamate
CID 23836437
(E,4R,5R)-5-[(4-bromophenyl)carbamoyloxy]-5-(3,5-dibromo-2-hydroxyphenyl)-4-methylpent-2-enoic acid
CID 23976502
[(E,1S,2R)-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-5-oxopent-3-enyl] N-benzoylcarbamate
CID 23836887
[(E,1S,2S)-5-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-methyl-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate
CID 23836414
[(E,1S,2S)-5-(hydroxyamino)-1-(4-hydroxyphenyl)-5-oxo-2-phenoxypent-3-enyl] N-benzoylcarbamate
CID 23779034
[(E,1R,2R)-5-(hydroxyamino)-1-(4-hydroxyphenyl)-5-oxo-2-phenoxypent-3-enyl] N-benzoylcarbamate
CID 23892736

Frequently Asked Questions

What is the IUPAC name of [(E,1S,2S)-1-(3,5-dibromo-2-hydroxyphenyl)-5-(hydroxyamino)-2-methyl-5-oxopent-3-enyl] N-benzoylcarbamate?
The IUPAC name of [(E,1S,2S)-1-(3,5-dibromo-2-hydroxyphenyl)-5-(hydroxyamino)-2-methyl-5-oxopent-3-enyl] N-benzoylcarbamate (CID 23778737) is [(E,1S,2S)-1-(3,5-dibromo-2-hydroxyphenyl)-5-(hydroxyamino)-2-methyl-5-oxopent-3-enyl] N-benzoylcarbamate.
What is the SMILES notation for [(E,1S,2S)-1-(3,5-dibromo-2-hydroxyphenyl)-5-(hydroxyamino)-2-methyl-5-oxopent-3-enyl] N-benzoylcarbamate?
The canonical SMILES for [(E,1S,2S)-1-(3,5-dibromo-2-hydroxyphenyl)-5-(hydroxyamino)-2-methyl-5-oxopent-3-enyl] N-benzoylcarbamate is C[C@@H](/C=C/C(=O)NO)[C@H](OC(=O)NC(=O)c1ccccc1)c1cc(Br)cc(Br)c1O.
What is the InChIKey of [(E,1S,2S)-1-(3,5-dibromo-2-hydroxyphenyl)-5-(hydroxyamino)-2-methyl-5-oxopent-3-enyl] N-benzoylcarbamate?
The InChIKey is LTEDQQZFDHNRKK-NBHMFPSUSA-N. The full InChI is InChI=1S/C20H18Br2N2O6/c1-11(7-8-16(25)24-29)18(14-9-13(21)10-15(22)17(14)26)30-20(28)23-19(27)12-5-3-2-4-6-12/h2-11,18,26,29H,1H3,(H,24,25)(H,23,27,28)/b8-7+/t11-,18-/m0/s1.
What are the key properties of [(E,1S,2S)-1-(3,5-dibromo-2-hydroxyphenyl)-5-(hydroxyamino)-2-methyl-5-oxopent-3-enyl] N-benzoylcarbamate?
[(E,1S,2S)-1-(3,5-dibromo-2-hydroxyphenyl)-5-(hydroxyamino)-2-methyl-5-oxopent-3-enyl] N-benzoylcarbamate has a molecular weight of 542.18 g/mol, XLogP of 4.22, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,1S,2S)-1-(3,5-dibromo-2-hydroxyphenyl)-5-(hydroxyamino)-2-methyl-5-oxopent-3-enyl] N-benzoylcarbamate is sourced from PubChem (CID 23778737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).