[(E,1S,2S)-2-ethoxy-7-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate

C26H27BrN2O6 — CID 23749651

IUPAC[(E,1S,2S)-2-ethoxy-7-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate
SMILESCCO[C@@H](CC/C=C/C(=O)NO)[C@@H](OC(=O)Nc1ccc(Br)cc1)c1ccc(O)c2ccccc12
InChIInChI=1S/C26H27BrN2O6/c1-2-34-23(9-5-6-10-24(31)29-33)25(35-26(32)28-18-13-11-17(27)12-14-18)21-15-16-22(30)20-8-4-3-7-19(20)21/h3-4,6-8,10-16,23,25,30,33H,2,5,9H2,1H3,(H,28,32)(H,29,31)/b10-6+/t23-,25-/m0/s1
InChIKeyHAHUWLDSARDYOX-ADSWJOHSSA-N
MW543.41 g/mol
LogP5.84
Rot. Bonds10

About [(E,1S,2S)-2-ethoxy-7-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate

[(E,1S,2S)-2-ethoxy-7-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate (PubChem CID 23749651) has the molecular formula C26H27BrN2O6 and a molecular weight of 543.41 g/mol. Its IUPAC name is [(E,1S,2S)-2-ethoxy-7-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate.

Molecular Properties

Compound Name[(E,1S,2S)-2-ethoxy-7-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate
PubChem CID23749651
Molecular FormulaC26H27BrN2O6
Molecular Weight543.41 g/mol
Exact Mass542.11
IUPAC Name[(E,1S,2S)-2-ethoxy-7-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate
SMILESCCO[C@@H](CC/C=C/C(=O)NO)[C@@H](OC(=O)Nc1ccc(Br)cc1)c1ccc(O)c2ccccc12
InChIInChI=1S/C26H27BrN2O6/c1-2-34-23(9-5-6-10-24(31)29-33)25(35-26(32)28-18-13-11-17(27)12-14-18)21-15-16-22(30)20-8-4-3-7-19(20)21/h3-4,6-8,10-16,23,25,30,33H,2,5,9H2,1H3,(H,28,32)(H,29,31)/b10-6+/t23-,25-/m0/s1
InChIKeyHAHUWLDSARDYOX-ADSWJOHSSA-N
XLogP5.84
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.41
LogP ≤ 55.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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,2S)-2-ethoxy-7-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate?
The IUPAC name of [(E,1S,2S)-2-ethoxy-7-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate (CID 23749651) is [(E,1S,2S)-2-ethoxy-7-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate.
What is the SMILES notation for [(E,1S,2S)-2-ethoxy-7-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate?
The canonical SMILES for [(E,1S,2S)-2-ethoxy-7-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate is CCO[C@@H](CC/C=C/C(=O)NO)[C@@H](OC(=O)Nc1ccc(Br)cc1)c1ccc(O)c2ccccc12.
What is the InChIKey of [(E,1S,2S)-2-ethoxy-7-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate?
The InChIKey is HAHUWLDSARDYOX-ADSWJOHSSA-N. The full InChI is InChI=1S/C26H27BrN2O6/c1-2-34-23(9-5-6-10-24(31)29-33)25(35-26(32)28-18-13-11-17(27)12-14-18)21-15-16-22(30)20-8-4-3-7-19(20)21/h3-4,6-8,10-16,23,25,30,33H,2,5,9H2,1H3,(H,28,32)(H,29,31)/b10-6+/t23-,25-/m0/s1.
What are the key properties of [(E,1S,2S)-2-ethoxy-7-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate?
[(E,1S,2S)-2-ethoxy-7-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate has a molecular weight of 543.41 g/mol, XLogP of 5.84, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,1S,2S)-2-ethoxy-7-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate is sourced from PubChem (CID 23749651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).