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

C24H30N2O6S — CID 23779217

IUPAC[(E,1S,2R)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate
SMILESCSc1ccc(NC(=O)O[C@H](c2ccc(OCCO)cc2)[C@H](C)CC/C=C/C(=O)NO)cc1
InChIInChI=1S/C24H30N2O6S/c1-17(5-3-4-6-22(28)26-30)23(18-7-11-20(12-8-18)31-16-15-27)32-24(29)25-19-9-13-21(33-2)14-10-19/h4,6-14,17,23,27,30H,3,5,15-16H2,1-2H3,(H,25,29)(H,26,28)/b6-4+/t17-,23+/m1/s1
InChIKeyOKQXICXYUQEWOB-KJALVYRISA-N
MW474.58 g/mol
LogP4.55
Rot. Bonds12

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

[(E,1S,2R)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate (PubChem CID 23779217) has the molecular formula C24H30N2O6S and a molecular weight of 474.58 g/mol. Its IUPAC name is [(E,1S,2R)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate.

Molecular Properties

Compound Name[(E,1S,2R)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate
PubChem CID23779217
Molecular FormulaC24H30N2O6S
Molecular Weight474.58 g/mol
Exact Mass474.18
IUPAC Name[(E,1S,2R)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate
SMILESCSc1ccc(NC(=O)O[C@H](c2ccc(OCCO)cc2)[C@H](C)CC/C=C/C(=O)NO)cc1
InChIInChI=1S/C24H30N2O6S/c1-17(5-3-4-6-22(28)26-30)23(18-7-11-20(12-8-18)31-16-15-27)32-24(29)25-19-9-13-21(33-2)14-10-19/h4,6-14,17,23,27,30H,3,5,15-16H2,1-2H3,(H,25,29)(H,26,28)/b6-4+/t17-,23+/m1/s1
InChIKeyOKQXICXYUQEWOB-KJALVYRISA-N
XLogP4.55
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 54.55
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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Frequently Asked Questions

What is the IUPAC name of [(E,1S,2R)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate?
The IUPAC name of [(E,1S,2R)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate (CID 23779217) is [(E,1S,2R)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate.
What is the SMILES notation for [(E,1S,2R)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate?
The canonical SMILES for [(E,1S,2R)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate is CSc1ccc(NC(=O)O[C@H](c2ccc(OCCO)cc2)[C@H](C)CC/C=C/C(=O)NO)cc1.
What is the InChIKey of [(E,1S,2R)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate?
The InChIKey is OKQXICXYUQEWOB-KJALVYRISA-N. The full InChI is InChI=1S/C24H30N2O6S/c1-17(5-3-4-6-22(28)26-30)23(18-7-11-20(12-8-18)31-16-15-27)32-24(29)25-19-9-13-21(33-2)14-10-19/h4,6-14,17,23,27,30H,3,5,15-16H2,1-2H3,(H,25,29)(H,26,28)/b6-4+/t17-,23+/m1/s1.
What are the key properties of [(E,1S,2R)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate?
[(E,1S,2R)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate has a molecular weight of 474.58 g/mol, XLogP of 4.55, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,1S,2R)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate is sourced from PubChem (CID 23779217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).