[(E,1S,2S)-7-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methoxy-7-oxohept-5-enyl] N-benzoylcarbamate

C22H23IN2O7 — CID 23749831

IUPAC[(E,1S,2S)-7-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methoxy-7-oxohept-5-enyl] N-benzoylcarbamate
SMILESCO[C@@H](CC/C=C/C(=O)NO)[C@@H](OC(=O)NC(=O)c1ccccc1)c1cc(I)ccc1O
InChIInChI=1S/C22H23IN2O7/c1-31-18(9-5-6-10-19(27)25-30)20(16-13-15(23)11-12-17(16)26)32-22(29)24-21(28)14-7-3-2-4-8-14/h2-4,6-8,10-13,18,20,26,30H,5,9H2,1H3,(H,25,27)(H,24,28,29)/b10-6+/t18-,20-/m0/s1
InChIKeyRGPXZTZHCMULKE-YRCFHQPNSA-N
MW554.34 g/mol
LogP3.46
Rot. Bonds9

About [(E,1S,2S)-7-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methoxy-7-oxohept-5-enyl] N-benzoylcarbamate

[(E,1S,2S)-7-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methoxy-7-oxohept-5-enyl] N-benzoylcarbamate (PubChem CID 23749831) has the molecular formula C22H23IN2O7 and a molecular weight of 554.34 g/mol. Its IUPAC name is [(E,1S,2S)-7-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methoxy-7-oxohept-5-enyl] N-benzoylcarbamate.

Molecular Properties

Compound Name[(E,1S,2S)-7-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methoxy-7-oxohept-5-enyl] N-benzoylcarbamate
PubChem CID23749831
Molecular FormulaC22H23IN2O7
Molecular Weight554.34 g/mol
Exact Mass554.05
IUPAC Name[(E,1S,2S)-7-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methoxy-7-oxohept-5-enyl] N-benzoylcarbamate
SMILESCO[C@@H](CC/C=C/C(=O)NO)[C@@H](OC(=O)NC(=O)c1ccccc1)c1cc(I)ccc1O
InChIInChI=1S/C22H23IN2O7/c1-31-18(9-5-6-10-19(27)25-30)20(16-13-15(23)11-12-17(16)26)32-22(29)24-21(28)14-7-3-2-4-8-14/h2-4,6-8,10-13,18,20,26,30H,5,9H2,1H3,(H,25,27)(H,24,28,29)/b10-6+/t18-,20-/m0/s1
InChIKeyRGPXZTZHCMULKE-YRCFHQPNSA-N
XLogP3.46
TPSA134.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.34
LogP ≤ 53.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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,1R,2S)-5-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-benzoylcarbamate
CID 23864820
[(E,1S,2S)-7-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-7-oxo-2-phenoxyhept-5-enyl] N-phenylcarbamate
CID 23976640
[(E,1R,2R)-7-(2-aminoanilino)-2-ethoxy-1-(2-hydroxy-5-iodophenyl)-7-oxohept-5-enyl] N-benzoylcarbamate
CID 23864802
[(E,1R,2R)-2-ethoxy-7-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-7-oxohept-5-enyl] N-(4-acetylphenyl)carbamate
CID 23920680
[(E,1R,2R)-1-(3,5-dibromo-2-hydroxyphenyl)-2-ethoxy-7-(hydroxyamino)-7-oxohept-5-enyl] N-benzoylcarbamate
CID 23778751
[(E,1R,2R)-7-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-2-methoxy-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23836534
[(E,1R,2R)-7-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-2-methyl-7-oxohept-5-enyl] N-benzoylcarbamate
CID 23976369
[(E,1R,2R)-7-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23836558
[(E,1R,2R)-1-(5-bromo-2-hydroxyphenyl)-5-(hydroxyamino)-2-methyl-5-oxopent-3-enyl] N-benzoylcarbamate
CID 23948455
[(E,1S,2S)-5-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-benzoylcarbamate
CID 23836525
[(E,1R,2R)-5-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-benzoylcarbamate
CID 23807902
(E,6S,7S)-7-(5-bromo-2-hydroxyphenyl)-7-[(4-cyanophenyl)carbamoyloxy]-6-methoxyhept-2-enoic acid
CID 23892565

Frequently Asked Questions

What is the IUPAC name of [(E,1S,2S)-7-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methoxy-7-oxohept-5-enyl] N-benzoylcarbamate?
The IUPAC name of [(E,1S,2S)-7-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methoxy-7-oxohept-5-enyl] N-benzoylcarbamate (CID 23749831) is [(E,1S,2S)-7-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methoxy-7-oxohept-5-enyl] N-benzoylcarbamate.
What is the SMILES notation for [(E,1S,2S)-7-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methoxy-7-oxohept-5-enyl] N-benzoylcarbamate?
The canonical SMILES for [(E,1S,2S)-7-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methoxy-7-oxohept-5-enyl] N-benzoylcarbamate is CO[C@@H](CC/C=C/C(=O)NO)[C@@H](OC(=O)NC(=O)c1ccccc1)c1cc(I)ccc1O.
What is the InChIKey of [(E,1S,2S)-7-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methoxy-7-oxohept-5-enyl] N-benzoylcarbamate?
The InChIKey is RGPXZTZHCMULKE-YRCFHQPNSA-N. The full InChI is InChI=1S/C22H23IN2O7/c1-31-18(9-5-6-10-19(27)25-30)20(16-13-15(23)11-12-17(16)26)32-22(29)24-21(28)14-7-3-2-4-8-14/h2-4,6-8,10-13,18,20,26,30H,5,9H2,1H3,(H,25,27)(H,24,28,29)/b10-6+/t18-,20-/m0/s1.
What are the key properties of [(E,1S,2S)-7-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methoxy-7-oxohept-5-enyl] N-benzoylcarbamate?
[(E,1S,2S)-7-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methoxy-7-oxohept-5-enyl] N-benzoylcarbamate has a molecular weight of 554.34 g/mol, XLogP of 3.46, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,1S,2S)-7-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methoxy-7-oxohept-5-enyl] N-benzoylcarbamate is sourced from PubChem (CID 23749831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).