[(E,1S,2S)-5-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate

C21H21IN2O6 — CID 23778876

IUPAC[(E,1S,2S)-5-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate
SMILESCC(=O)c1ccc(NC(=O)O[C@H](c2cc(I)ccc2O)[C@@H](C)/C=C/C(=O)NO)cc1
InChIInChI=1S/C21H21IN2O6/c1-12(3-10-19(27)24-29)20(17-11-15(22)6-9-18(17)26)30-21(28)23-16-7-4-14(5-8-16)13(2)25/h3-12,20,26,29H,1-2H3,(H,23,28)(H,24,27)/b10-3+/t12-,20-/m0/s1
InChIKeyUKCQXLZOHSYXHO-PGNCRSIRSA-N
MW524.31 g/mol
LogP4.19
Rot. Bonds7

About [(E,1S,2S)-5-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate

[(E,1S,2S)-5-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate (PubChem CID 23778876) has the molecular formula C21H21IN2O6 and a molecular weight of 524.31 g/mol. Its IUPAC name is [(E,1S,2S)-5-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate.

Molecular Properties

Compound Name[(E,1S,2S)-5-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate
PubChem CID23778876
Molecular FormulaC21H21IN2O6
Molecular Weight524.31 g/mol
Exact Mass524.04
IUPAC Name[(E,1S,2S)-5-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate
SMILESCC(=O)c1ccc(NC(=O)O[C@H](c2cc(I)ccc2O)[C@@H](C)/C=C/C(=O)NO)cc1
InChIInChI=1S/C21H21IN2O6/c1-12(3-10-19(27)24-29)20(17-11-15(22)6-9-18(17)26)30-21(28)23-16-7-4-14(5-8-16)13(2)25/h3-12,20,26,29H,1-2H3,(H,23,28)(H,24,27)/b10-3+/t12-,20-/m0/s1
InChIKeyUKCQXLZOHSYXHO-PGNCRSIRSA-N
XLogP4.19
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.31
LogP ≤ 54.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(E,1S,2R)-5-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate
CID 23749800
[(E,1S,2S)-5-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23749803
[(E,1S,2S)-5-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate
CID 23948489
[(E,1R,2R)-5-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-5-oxo-2-phenoxypent-3-enyl] N-(4-acetylphenyl)carbamate
CID 23948504
[(E,1R,2S)-5-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate
CID 23778902
[(E,1R,2S)-5-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-benzoylcarbamate
CID 23864820
(E,4R,5S)-5-(2-hydroxy-5-iodophenyl)-4-methyl-5-(phenylcarbamoyloxy)pent-2-enoic acid
CID 23807866
[(E,1R,2R)-2-ethoxy-7-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-7-oxohept-5-enyl] N-(4-acetylphenyl)carbamate
CID 23920680
(E,4R,5S)-5-(2-hydroxy-5-iodophenyl)-4-methyl-5-[(4-methylphenyl)carbamoyloxy]pent-2-enoic acid
CID 23807868
[(E,1S,2S)-5-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-2-methyl-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate
CID 23807614
[(E,1R,2R)-5-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methoxy-5-oxopent-3-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23807881
[(E,1S,2S)-5-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23807875

Frequently Asked Questions

What is the IUPAC name of [(E,1S,2S)-5-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate?
The IUPAC name of [(E,1S,2S)-5-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate (CID 23778876) is [(E,1S,2S)-5-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate.
What is the SMILES notation for [(E,1S,2S)-5-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate?
The canonical SMILES for [(E,1S,2S)-5-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate is CC(=O)c1ccc(NC(=O)O[C@H](c2cc(I)ccc2O)[C@@H](C)/C=C/C(=O)NO)cc1.
What is the InChIKey of [(E,1S,2S)-5-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate?
The InChIKey is UKCQXLZOHSYXHO-PGNCRSIRSA-N. The full InChI is InChI=1S/C21H21IN2O6/c1-12(3-10-19(27)24-29)20(17-11-15(22)6-9-18(17)26)30-21(28)23-16-7-4-14(5-8-16)13(2)25/h3-12,20,26,29H,1-2H3,(H,23,28)(H,24,27)/b10-3+/t12-,20-/m0/s1.
What are the key properties of [(E,1S,2S)-5-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate?
[(E,1S,2S)-5-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate has a molecular weight of 524.31 g/mol, XLogP of 4.19, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,1S,2S)-5-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate is sourced from PubChem (CID 23778876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).