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

C30H27BrN2O6 — CID 23948357

IUPAC[(E,1S,2S)-7-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-7-oxo-2-phenoxyhept-5-enyl] N-(4-bromophenyl)carbamate
SMILESO=C(/C=C/CC[C@H](Oc1ccccc1)[C@@H](OC(=O)Nc1ccc(Br)cc1)c1ccc(O)c2ccccc12)NO
InChIInChI=1S/C30H27BrN2O6/c31-20-14-16-21(17-15-20)32-30(36)39-29(25-18-19-26(34)24-11-5-4-10-23(24)25)27(12-6-7-13-28(35)33-37)38-22-8-2-1-3-9-22/h1-5,7-11,13-19,27,29,34,37H,6,12H2,(H,32,36)(H,33,35)/b13-7+/t27-,29-/m0/s1
InChIKeyRVFPSQXRKCSCRD-RZYALVNYSA-N
MW591.46 g/mol
LogP6.89
Rot. Bonds10

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

[(E,1S,2S)-7-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-7-oxo-2-phenoxyhept-5-enyl] N-(4-bromophenyl)carbamate (PubChem CID 23948357) has the molecular formula C30H27BrN2O6 and a molecular weight of 591.46 g/mol. Its IUPAC name is [(E,1S,2S)-7-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-7-oxo-2-phenoxyhept-5-enyl] N-(4-bromophenyl)carbamate.

Molecular Properties

Compound Name[(E,1S,2S)-7-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-7-oxo-2-phenoxyhept-5-enyl] N-(4-bromophenyl)carbamate
PubChem CID23948357
Molecular FormulaC30H27BrN2O6
Molecular Weight591.46 g/mol
Exact Mass590.11
IUPAC Name[(E,1S,2S)-7-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-7-oxo-2-phenoxyhept-5-enyl] N-(4-bromophenyl)carbamate
SMILESO=C(/C=C/CC[C@H](Oc1ccccc1)[C@@H](OC(=O)Nc1ccc(Br)cc1)c1ccc(O)c2ccccc12)NO
InChIInChI=1S/C30H27BrN2O6/c31-20-14-16-21(17-15-20)32-30(36)39-29(25-18-19-26(34)24-11-5-4-10-23(24)25)27(12-6-7-13-28(35)33-37)38-22-8-2-1-3-9-22/h1-5,7-11,13-19,27,29,34,37H,6,12H2,(H,32,36)(H,33,35)/b13-7+/t27-,29-/m0/s1
InChIKeyRVFPSQXRKCSCRD-RZYALVNYSA-N
XLogP6.89
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.46
LogP ≤ 56.89
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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Related Compounds

[(E,1S,2S)-2-ethoxy-7-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate
CID 23749651
[(1R,2R)-4-hydroxy-1-(4-hydroxynaphthalen-1-yl)-2-phenoxybutyl] N-(4-bromophenyl)carbamate
CID 23778689
(E,6S,7S)-7-(5-bromo-2-hydroxyphenyl)-7-[(4-bromophenyl)carbamoyloxy]-6-phenoxyhept-2-enoic acid
CID 23976575
[(E,1S,2S)-7-(hydroxyamino)-1-(4-hydroxyphenyl)-7-oxo-2-phenoxyhept-5-enyl] N-(4-bromophenyl)carbamate
CID 23749957
(E,6R,7R)-7-[(4-cyanophenyl)carbamoyloxy]-7-(4-hydroxynaphthalen-1-yl)-6-phenoxyhept-2-enoic acid
CID 23920498
[(E,1S,2S)-7-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-7-oxo-2-phenoxyhept-5-enyl] N-phenylcarbamate
CID 23976640
[(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)-5-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-5-oxo-2-phenoxypent-3-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23807735
[(E,1S,2S)-2-ethoxy-7-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-7-oxohept-5-enyl] N-naphthalen-1-ylcarbamate
CID 23976451
[(1S,2S)-4-hydroxy-1-(4-hydroxynaphthalen-1-yl)-2-phenoxybutyl] N-(4-cyanophenyl)carbamate
CID 23807731
(E,6R,7S)-7-(4-hydroxynaphthalen-1-yl)-6-methyl-7-(phenylcarbamoyloxy)hept-2-enoic acid
CID 23749599
(E,6R,7R)-7-[(4-acetylphenyl)carbamoyloxy]-6-ethoxy-7-(4-hydroxynaphthalen-1-yl)hept-2-enoic acid
CID 23864618

Frequently Asked Questions

What is the IUPAC name of [(E,1S,2S)-7-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-7-oxo-2-phenoxyhept-5-enyl] N-(4-bromophenyl)carbamate?
The IUPAC name of [(E,1S,2S)-7-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-7-oxo-2-phenoxyhept-5-enyl] N-(4-bromophenyl)carbamate (CID 23948357) is [(E,1S,2S)-7-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-7-oxo-2-phenoxyhept-5-enyl] N-(4-bromophenyl)carbamate.
What is the SMILES notation for [(E,1S,2S)-7-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-7-oxo-2-phenoxyhept-5-enyl] N-(4-bromophenyl)carbamate?
The canonical SMILES for [(E,1S,2S)-7-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-7-oxo-2-phenoxyhept-5-enyl] N-(4-bromophenyl)carbamate is O=C(/C=C/CC[C@H](Oc1ccccc1)[C@@H](OC(=O)Nc1ccc(Br)cc1)c1ccc(O)c2ccccc12)NO.
What is the InChIKey of [(E,1S,2S)-7-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-7-oxo-2-phenoxyhept-5-enyl] N-(4-bromophenyl)carbamate?
The InChIKey is RVFPSQXRKCSCRD-RZYALVNYSA-N. The full InChI is InChI=1S/C30H27BrN2O6/c31-20-14-16-21(17-15-20)32-30(36)39-29(25-18-19-26(34)24-11-5-4-10-23(24)25)27(12-6-7-13-28(35)33-37)38-22-8-2-1-3-9-22/h1-5,7-11,13-19,27,29,34,37H,6,12H2,(H,32,36)(H,33,35)/b13-7+/t27-,29-/m0/s1.
What are the key properties of [(E,1S,2S)-7-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-7-oxo-2-phenoxyhept-5-enyl] N-(4-bromophenyl)carbamate?
[(E,1S,2S)-7-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-7-oxo-2-phenoxyhept-5-enyl] N-(4-bromophenyl)carbamate has a molecular weight of 591.46 g/mol, XLogP of 6.89, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,1S,2S)-7-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-7-oxo-2-phenoxyhept-5-enyl] N-(4-bromophenyl)carbamate is sourced from PubChem (CID 23948357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).