[(E,1S,2S)-1-(5-bromo-2-hydroxyphenyl)-2-ethoxy-7-(hydroxyamino)-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate

C23H24BrN3O6 — CID 23920657

IUPAC[(E,1S,2S)-1-(5-bromo-2-hydroxyphenyl)-2-ethoxy-7-(hydroxyamino)-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate
SMILESCCO[C@@H](CC/C=C/C(=O)NO)[C@@H](OC(=O)Nc1ccc(C#N)cc1)c1cc(Br)ccc1O
InChIInChI=1S/C23H24BrN3O6/c1-2-32-20(5-3-4-6-21(29)27-31)22(18-13-16(24)9-12-19(18)28)33-23(30)26-17-10-7-15(14-25)8-11-17/h4,6-13,20,22,28,31H,2-3,5H2,1H3,(H,26,30)(H,27,29)/b6-4+/t20-,22-/m0/s1
InChIKeyHSKSMADJSFHVIE-JYMMEFMRSA-N
MW518.36 g/mol
LogP4.56
Rot. Bonds10

About [(E,1S,2S)-1-(5-bromo-2-hydroxyphenyl)-2-ethoxy-7-(hydroxyamino)-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate

[(E,1S,2S)-1-(5-bromo-2-hydroxyphenyl)-2-ethoxy-7-(hydroxyamino)-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate (PubChem CID 23920657) has the molecular formula C23H24BrN3O6 and a molecular weight of 518.36 g/mol. Its IUPAC name is [(E,1S,2S)-1-(5-bromo-2-hydroxyphenyl)-2-ethoxy-7-(hydroxyamino)-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate.

Molecular Properties

Compound Name[(E,1S,2S)-1-(5-bromo-2-hydroxyphenyl)-2-ethoxy-7-(hydroxyamino)-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate
PubChem CID23920657
Molecular FormulaC23H24BrN3O6
Molecular Weight518.36 g/mol
Exact Mass517.08
IUPAC Name[(E,1S,2S)-1-(5-bromo-2-hydroxyphenyl)-2-ethoxy-7-(hydroxyamino)-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate
SMILESCCO[C@@H](CC/C=C/C(=O)NO)[C@@H](OC(=O)Nc1ccc(C#N)cc1)c1cc(Br)ccc1O
InChIInChI=1S/C23H24BrN3O6/c1-2-32-20(5-3-4-6-21(29)27-31)22(18-13-16(24)9-12-19(18)28)33-23(30)26-17-10-7-15(14-25)8-11-17/h4,6-13,20,22,28,31H,2-3,5H2,1H3,(H,26,30)(H,27,29)/b6-4+/t20-,22-/m0/s1
InChIKeyHSKSMADJSFHVIE-JYMMEFMRSA-N
XLogP4.56
TPSA140.91 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.36
LogP ≤ 54.56
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

(E,6S,7S)-7-(5-bromo-2-hydroxyphenyl)-7-[(4-cyanophenyl)carbamoyloxy]-6-methoxyhept-2-enoic acid
CID 23892565
[(E,1S,2S)-2-ethoxy-7-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate
CID 23749651
[(E,1R,2R)-1-(5-bromo-2-hydroxyphenyl)-2-ethoxy-7-(hydroxyamino)-7-oxohept-5-enyl] N-naphthalen-1-ylcarbamate
CID 23778807
[(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-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-2-methyl-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate
CID 23778666
[(E,1S,2S)-2-ethoxy-7-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate
CID 23778652
(E,6S,7S)-7-(5-bromo-2-hydroxyphenyl)-7-[(4-bromophenyl)carbamoyloxy]-6-phenoxyhept-2-enoic acid
CID 23976575
(E,7S)-7-(5-bromo-2-hydroxyphenyl)-7-[(4-cyanophenyl)carbamoyloxy]hept-2-enoic acid
CID 23836459
[(E,1R,2R)-2-ethoxy-1-(3-fluoro-4-hydroxyphenyl)-7-(hydroxyamino)-7-oxohept-5-enyl] N-phenylcarbamate
CID 23807938
[(3R,4R)-4-[(4-cyanophenyl)carbamoyloxy]-3-ethoxy-4-(2-hydroxy-5-iodophenyl)butyl] 2-sulfanylacetate
CID 23948497
[(E,1R,2R)-2-ethoxy-7-(hydroxyamino)-1-(4-hydroxyphenyl)-7-oxohept-5-enyl] N-phenylcarbamate
CID 23807994
[(E,1S,2S)-5-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate
CID 23948489

Frequently Asked Questions

What is the IUPAC name of [(E,1S,2S)-1-(5-bromo-2-hydroxyphenyl)-2-ethoxy-7-(hydroxyamino)-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate?
The IUPAC name of [(E,1S,2S)-1-(5-bromo-2-hydroxyphenyl)-2-ethoxy-7-(hydroxyamino)-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate (CID 23920657) is [(E,1S,2S)-1-(5-bromo-2-hydroxyphenyl)-2-ethoxy-7-(hydroxyamino)-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate.
What is the SMILES notation for [(E,1S,2S)-1-(5-bromo-2-hydroxyphenyl)-2-ethoxy-7-(hydroxyamino)-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate?
The canonical SMILES for [(E,1S,2S)-1-(5-bromo-2-hydroxyphenyl)-2-ethoxy-7-(hydroxyamino)-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate is CCO[C@@H](CC/C=C/C(=O)NO)[C@@H](OC(=O)Nc1ccc(C#N)cc1)c1cc(Br)ccc1O.
What is the InChIKey of [(E,1S,2S)-1-(5-bromo-2-hydroxyphenyl)-2-ethoxy-7-(hydroxyamino)-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate?
The InChIKey is HSKSMADJSFHVIE-JYMMEFMRSA-N. The full InChI is InChI=1S/C23H24BrN3O6/c1-2-32-20(5-3-4-6-21(29)27-31)22(18-13-16(24)9-12-19(18)28)33-23(30)26-17-10-7-15(14-25)8-11-17/h4,6-13,20,22,28,31H,2-3,5H2,1H3,(H,26,30)(H,27,29)/b6-4+/t20-,22-/m0/s1.
What are the key properties of [(E,1S,2S)-1-(5-bromo-2-hydroxyphenyl)-2-ethoxy-7-(hydroxyamino)-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate?
[(E,1S,2S)-1-(5-bromo-2-hydroxyphenyl)-2-ethoxy-7-(hydroxyamino)-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate has a molecular weight of 518.36 g/mol, XLogP of 4.56, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,1S,2S)-1-(5-bromo-2-hydroxyphenyl)-2-ethoxy-7-(hydroxyamino)-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate is sourced from PubChem (CID 23920657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).