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

C22H25IN2O5S — CID 23836558

IUPAC[(E,1R,2R)-7-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate
SMILESCSc1ccc(NC(=O)O[C@@H](c2cc(I)ccc2O)[C@H](C)CC/C=C/C(=O)NO)cc1
InChIInChI=1S/C22H25IN2O5S/c1-14(5-3-4-6-20(27)25-29)21(18-13-15(23)7-12-19(18)26)30-22(28)24-16-8-10-17(31-2)11-9-16/h4,6-14,21,26,29H,3,5H2,1-2H3,(H,24,28)(H,25,27)/b6-4+/t14-,21-/m1/s1
InChIKeyFRECEVJOXTUPBD-CALCMETGSA-N
MW556.42 g/mol
LogP5.49
Rot. Bonds9

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

[(E,1R,2R)-7-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate (PubChem CID 23836558) has the molecular formula C22H25IN2O5S and a molecular weight of 556.42 g/mol. Its IUPAC name is [(E,1R,2R)-7-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate.

Molecular Properties

Compound Name[(E,1R,2R)-7-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate
PubChem CID23836558
Molecular FormulaC22H25IN2O5S
Molecular Weight556.42 g/mol
Exact Mass556.05
IUPAC Name[(E,1R,2R)-7-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate
SMILESCSc1ccc(NC(=O)O[C@@H](c2cc(I)ccc2O)[C@H](C)CC/C=C/C(=O)NO)cc1
InChIInChI=1S/C22H25IN2O5S/c1-14(5-3-4-6-20(27)25-29)21(18-13-15(23)7-12-19(18)26)30-22(28)24-16-8-10-17(31-2)11-9-16/h4,6-14,21,26,29H,3,5H2,1-2H3,(H,24,28)(H,25,27)/b6-4+/t14-,21-/m1/s1
InChIKeyFRECEVJOXTUPBD-CALCMETGSA-N
XLogP5.49
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.42
LogP ≤ 55.49
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,6S,7R)-7-(2-hydroxy-5-iodophenyl)-6-methyl-7-[(4-methylsulfanylphenyl)carbamoyloxy]hept-2-enoic acid
CID 23976626
[(E,1S,2S)-5-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23749803
(E,6R,7R)-7-(5-bromo-2-hydroxyphenyl)-6-methyl-7-[(4-methylsulfanylphenyl)carbamoyloxy]hept-2-enoic acid
CID 23778836
[(E,1R,2R)-5-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methoxy-5-oxopent-3-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23807881
[(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)-2-ethoxy-7-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-7-oxohept-5-enyl] N-(4-acetylphenyl)carbamate
CID 23920680
[(E,1S,2R)-7-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-2-methyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23976530
[(E,1R,2S)-7-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-2-methyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23778830
[(E,1S,2S)-7-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-7-oxo-2-phenoxyhept-5-enyl] N-phenylcarbamate
CID 23976640
(E,6S,7S)-7-(3,5-dibromo-2-hydroxyphenyl)-6-methyl-7-[(4-methylsulfanylphenyl)carbamoyloxy]hept-2-enoic acid
CID 23778743
[(E,1S,2R)-5-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate
CID 23749800
[(E,1S,2R)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23779217

Frequently Asked Questions

What is the IUPAC name of [(E,1R,2R)-7-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate?
The IUPAC name of [(E,1R,2R)-7-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate (CID 23836558) is [(E,1R,2R)-7-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate.
What is the SMILES notation for [(E,1R,2R)-7-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate?
The canonical SMILES for [(E,1R,2R)-7-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate is CSc1ccc(NC(=O)O[C@@H](c2cc(I)ccc2O)[C@H](C)CC/C=C/C(=O)NO)cc1.
What is the InChIKey of [(E,1R,2R)-7-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate?
The InChIKey is FRECEVJOXTUPBD-CALCMETGSA-N. The full InChI is InChI=1S/C22H25IN2O5S/c1-14(5-3-4-6-20(27)25-29)21(18-13-15(23)7-12-19(18)26)30-22(28)24-16-8-10-17(31-2)11-9-16/h4,6-14,21,26,29H,3,5H2,1-2H3,(H,24,28)(H,25,27)/b6-4+/t14-,21-/m1/s1.
What are the key properties of [(E,1R,2R)-7-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate?
[(E,1R,2R)-7-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate has a molecular weight of 556.42 g/mol, XLogP of 5.49, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,1R,2R)-7-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate is sourced from PubChem (CID 23836558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).