[(E,1R)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate

C25H32N2O6S — CID 23808284

IUPAC[(E,1R)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate
SMILESCSc1ccc(NC(=O)O[C@@H](c2ccc(OCCO)cc2)C(C)(C)CC/C=C/C(=O)NO)cc1
InChIInChI=1S/C25H32N2O6S/c1-25(2,15-5-4-6-22(29)27-31)23(18-7-11-20(12-8-18)32-17-16-28)33-24(30)26-19-9-13-21(34-3)14-10-19/h4,6-14,23,28,31H,5,15-17H2,1-3H3,(H,26,30)(H,27,29)/b6-4+/t23-/m0/s1
InChIKeyOWWYNUKGNYSPSW-DOHLAZSCSA-N
MW488.61 g/mol
LogP4.94
Rot. Bonds12

About [(E,1R)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate

[(E,1R)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate (PubChem CID 23808284) has the molecular formula C25H32N2O6S and a molecular weight of 488.61 g/mol. Its IUPAC name is [(E,1R)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate.

Molecular Properties

Compound Name[(E,1R)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate
PubChem CID23808284
Molecular FormulaC25H32N2O6S
Molecular Weight488.61 g/mol
Exact Mass488.20
IUPAC Name[(E,1R)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate
SMILESCSc1ccc(NC(=O)O[C@@H](c2ccc(OCCO)cc2)C(C)(C)CC/C=C/C(=O)NO)cc1
InChIInChI=1S/C25H32N2O6S/c1-25(2,15-5-4-6-22(29)27-31)23(18-7-11-20(12-8-18)32-17-16-28)33-24(30)26-19-9-13-21(34-3)14-10-19/h4,6-14,23,28,31H,5,15-17H2,1-3H3,(H,26,30)(H,27,29)/b6-4+/t23-/m0/s1
InChIKeyOWWYNUKGNYSPSW-DOHLAZSCSA-N
XLogP4.94
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 54.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

[(1R)-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2,2-dimethylbutyl] N-(4-methylsulfanylphenyl)carbamate
CID 23893070
[(E,1S,2R)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23779217
[(E,1R,2R)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methoxy-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23779232
[(E,1R,2R)-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-5-oxo-2-phenoxypent-3-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23948907
[(E,1S)-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate
CID 23948855
[(E,1R)-1-(3-fluoro-4-hydroxyphenyl)-7-(hydroxyamino)-2,2-dimethyl-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate
CID 23892688
[(E,1S,2R)-5-(hydroxyamino)-1-[3-(2-hydroxyethoxy)phenyl]-2-methyl-5-oxopent-3-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23892884
[(E,1S,2S)-7-(2-aminoanilino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methoxy-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23836972
[(E,1R)-7-(2-aminoanilino)-1-[4-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-7-oxohept-5-enyl] N-benzoylcarbamate
CID 23921097
[(E,1R,2R)-7-(hydroxyamino)-1-(4-hydroxyphenyl)-2-methoxy-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23864918
[(1R,3E,5E)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-7-oxohepta-3,5-dienyl] N-(4-methoxyphenyl)carbamate
CID 23818160
[(1S,4E,6E)-8-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-6-methyl-8-oxoocta-4,6-dienyl] N-(4-methoxyphenyl)carbamate
CID 23874719

Frequently Asked Questions

What is the IUPAC name of [(E,1R)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate?
The IUPAC name of [(E,1R)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate (CID 23808284) is [(E,1R)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate.
What is the SMILES notation for [(E,1R)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate?
The canonical SMILES for [(E,1R)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate is CSc1ccc(NC(=O)O[C@@H](c2ccc(OCCO)cc2)C(C)(C)CC/C=C/C(=O)NO)cc1.
What is the InChIKey of [(E,1R)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate?
The InChIKey is OWWYNUKGNYSPSW-DOHLAZSCSA-N. The full InChI is InChI=1S/C25H32N2O6S/c1-25(2,15-5-4-6-22(29)27-31)23(18-7-11-20(12-8-18)32-17-16-28)33-24(30)26-19-9-13-21(34-3)14-10-19/h4,6-14,23,28,31H,5,15-17H2,1-3H3,(H,26,30)(H,27,29)/b6-4+/t23-/m0/s1.
What are the key properties of [(E,1R)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate?
[(E,1R)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate has a molecular weight of 488.61 g/mol, XLogP of 4.94, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,1R)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate is sourced from PubChem (CID 23808284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).