[(E,1R,2R)-2-ethoxy-7-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-7-oxohept-5-enyl] N-(4-acetylphenyl)carbamate

C24H27IN2O7 — CID 23920680

IUPAC[(E,1R,2R)-2-ethoxy-7-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-7-oxohept-5-enyl] N-(4-acetylphenyl)carbamate
SMILESCCO[C@H](CC/C=C/C(=O)NO)[C@H](OC(=O)Nc1ccc(C(C)=O)cc1)c1cc(I)ccc1O
InChIInChI=1S/C24H27IN2O7/c1-3-33-21(6-4-5-7-22(30)27-32)23(19-14-17(25)10-13-20(19)29)34-24(31)26-18-11-8-16(9-12-18)15(2)28/h5,7-14,21,23,29,32H,3-4,6H2,1-2H3,(H,26,31)(H,27,30)/b7-5+/t21-,23-/m1/s1
InChIKeyAAWGAXXPCUAJAR-QAMVVPEXSA-N
MW582.39 g/mol
LogP4.74
Rot. Bonds11

About [(E,1R,2R)-2-ethoxy-7-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-7-oxohept-5-enyl] N-(4-acetylphenyl)carbamate

[(E,1R,2R)-2-ethoxy-7-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-7-oxohept-5-enyl] N-(4-acetylphenyl)carbamate (PubChem CID 23920680) has the molecular formula C24H27IN2O7 and a molecular weight of 582.39 g/mol. Its IUPAC name is [(E,1R,2R)-2-ethoxy-7-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-7-oxohept-5-enyl] N-(4-acetylphenyl)carbamate.

Molecular Properties

Compound Name[(E,1R,2R)-2-ethoxy-7-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-7-oxohept-5-enyl] N-(4-acetylphenyl)carbamate
PubChem CID23920680
Molecular FormulaC24H27IN2O7
Molecular Weight582.39 g/mol
Exact Mass582.09
IUPAC Name[(E,1R,2R)-2-ethoxy-7-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-7-oxohept-5-enyl] N-(4-acetylphenyl)carbamate
SMILESCCO[C@H](CC/C=C/C(=O)NO)[C@H](OC(=O)Nc1ccc(C(C)=O)cc1)c1cc(I)ccc1O
InChIInChI=1S/C24H27IN2O7/c1-3-33-21(6-4-5-7-22(30)27-32)23(19-14-17(25)10-13-20(19)29)34-24(31)26-18-11-8-16(9-12-18)15(2)28/h5,7-14,21,23,29,32H,3-4,6H2,1-2H3,(H,26,31)(H,27,30)/b7-5+/t21-,23-/m1/s1
InChIKeyAAWGAXXPCUAJAR-QAMVVPEXSA-N
XLogP4.74
TPSA134.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.39
LogP ≤ 54.74
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,1S,2S)-5-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate
CID 23778876
[(E,1S,2S)-7-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-7-oxo-2-phenoxyhept-5-enyl] N-phenylcarbamate
CID 23976640
[(E,1S,2S)-1-(5-bromo-2-hydroxyphenyl)-2-ethoxy-7-(hydroxyamino)-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate
CID 23920657
[(E,1R,2R)-7-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23836558
(E,6R,7R)-7-[(4-acetylphenyl)carbamoyloxy]-6-ethoxy-7-(4-hydroxynaphthalen-1-yl)hept-2-enoic acid
CID 23864618
[(E,1R,2R)-1-(3-fluoro-4-hydroxyphenyl)-7-(hydroxyamino)-2-methoxy-7-oxohept-5-enyl] N-(4-acetylphenyl)carbamate
CID 23920734
[(E,1S,2S)-2-ethoxy-7-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate
CID 23749651
[(E,1S,2S)-7-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methoxy-7-oxohept-5-enyl] N-benzoylcarbamate
CID 23749831
[(E,1R,2R)-5-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-5-oxo-2-phenoxypent-3-enyl] N-(4-acetylphenyl)carbamate
CID 23948504
[(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-1-(3-fluoro-4-hydroxyphenyl)-7-(hydroxyamino)-7-oxohept-5-enyl] N-phenylcarbamate
CID 23807938
[(E,1S,2S)-7-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-2-methoxy-7-oxohept-5-enyl] N-(4-acetylphenyl)carbamate
CID 23807844

Frequently Asked Questions

What is the IUPAC name of [(E,1R,2R)-2-ethoxy-7-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-7-oxohept-5-enyl] N-(4-acetylphenyl)carbamate?
The IUPAC name of [(E,1R,2R)-2-ethoxy-7-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-7-oxohept-5-enyl] N-(4-acetylphenyl)carbamate (CID 23920680) is [(E,1R,2R)-2-ethoxy-7-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-7-oxohept-5-enyl] N-(4-acetylphenyl)carbamate.
What is the SMILES notation for [(E,1R,2R)-2-ethoxy-7-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-7-oxohept-5-enyl] N-(4-acetylphenyl)carbamate?
The canonical SMILES for [(E,1R,2R)-2-ethoxy-7-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-7-oxohept-5-enyl] N-(4-acetylphenyl)carbamate is CCO[C@H](CC/C=C/C(=O)NO)[C@H](OC(=O)Nc1ccc(C(C)=O)cc1)c1cc(I)ccc1O.
What is the InChIKey of [(E,1R,2R)-2-ethoxy-7-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-7-oxohept-5-enyl] N-(4-acetylphenyl)carbamate?
The InChIKey is AAWGAXXPCUAJAR-QAMVVPEXSA-N. The full InChI is InChI=1S/C24H27IN2O7/c1-3-33-21(6-4-5-7-22(30)27-32)23(19-14-17(25)10-13-20(19)29)34-24(31)26-18-11-8-16(9-12-18)15(2)28/h5,7-14,21,23,29,32H,3-4,6H2,1-2H3,(H,26,31)(H,27,30)/b7-5+/t21-,23-/m1/s1.
What are the key properties of [(E,1R,2R)-2-ethoxy-7-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-7-oxohept-5-enyl] N-(4-acetylphenyl)carbamate?
[(E,1R,2R)-2-ethoxy-7-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-7-oxohept-5-enyl] N-(4-acetylphenyl)carbamate has a molecular weight of 582.39 g/mol, XLogP of 4.74, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,1R,2R)-2-ethoxy-7-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-7-oxohept-5-enyl] N-(4-acetylphenyl)carbamate is sourced from PubChem (CID 23920680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).