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

C25H23N3O5 — CID 23749590

IUPAC[(E,1S)-7-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate
SMILESN#Cc1ccc(NC(=O)O[C@@H](CCC/C=C/C(=O)NO)c2ccc(O)c3ccccc23)cc1
InChIInChI=1S/C25H23N3O5/c26-16-17-10-12-18(13-11-17)27-25(31)33-23(8-2-1-3-9-24(30)28-32)21-14-15-22(29)20-7-5-4-6-19(20)21/h3-7,9-15,23,29,32H,1-2,8H2,(H,27,31)(H,28,30)/b9-3+/t23-/m0/s1
InChIKeyOGUBOSCWQNVCPZ-BSQRELMASA-N
MW445.48 g/mol
LogP4.94
Rot. Bonds8

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

[(E,1S)-7-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate (PubChem CID 23749590) has the molecular formula C25H23N3O5 and a molecular weight of 445.48 g/mol. Its IUPAC name is [(E,1S)-7-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate.

Molecular Properties

Compound Name[(E,1S)-7-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate
PubChem CID23749590
Molecular FormulaC25H23N3O5
Molecular Weight445.48 g/mol
Exact Mass445.16
IUPAC Name[(E,1S)-7-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate
SMILESN#Cc1ccc(NC(=O)O[C@@H](CCC/C=C/C(=O)NO)c2ccc(O)c3ccccc23)cc1
InChIInChI=1S/C25H23N3O5/c26-16-17-10-12-18(13-11-17)27-25(31)33-23(8-2-1-3-9-24(30)28-32)21-14-15-22(29)20-7-5-4-6-19(20)21/h3-7,9-15,23,29,32H,1-2,8H2,(H,27,31)(H,28,30)/b9-3+/t23-/m0/s1
InChIKeyOGUBOSCWQNVCPZ-BSQRELMASA-N
XLogP4.94
TPSA131.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 54.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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,2R)-7-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-2-methyl-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate
CID 23778666
[(E,1S)-1-(3-fluoro-4-hydroxyphenyl)-7-(hydroxyamino)-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate
CID 23836572
(E,7S)-7-(5-bromo-2-hydroxyphenyl)-7-[(4-cyanophenyl)carbamoyloxy]hept-2-enoic acid
CID 23836459
[(E,1R)-7-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate
CID 23920637
[(E,1S)-7-(2-aminoanilino)-1-(4-hydroxynaphthalen-1-yl)-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate
CID 23864607
[(4R)-4-[(4-cyanophenyl)carbamoyloxy]-4-(4-hydroxynaphthalen-1-yl)butyl] 2-sulfanylacetate
CID 23749628
(E,7R)-7-[(4-cyanophenyl)carbamoyloxy]-7-(2-hydroxy-5-iodophenyl)hept-2-enoic acid
CID 23892608
(E,6R,7R)-7-[(4-cyanophenyl)carbamoyloxy]-7-(4-hydroxynaphthalen-1-yl)-6-phenoxyhept-2-enoic acid
CID 23920498
[(E,1R)-7-(2-aminoanilino)-1-(3-fluoro-4-hydroxyphenyl)-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate
CID 23920745
[(E,1R)-1-(3-fluoro-4-hydroxyphenyl)-7-(hydroxyamino)-7-oxohept-5-enyl] N-phenylcarbamate
CID 23892676
[(E,1S,2S)-7-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-7-oxo-2-phenoxyhept-5-enyl] N-(4-bromophenyl)carbamate
CID 23948357
[(E,1S,2S)-2-ethoxy-7-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate
CID 23749651

Frequently Asked Questions

What is the IUPAC name of [(E,1S)-7-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate?
The IUPAC name of [(E,1S)-7-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate (CID 23749590) is [(E,1S)-7-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate.
What is the SMILES notation for [(E,1S)-7-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate?
The canonical SMILES for [(E,1S)-7-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate is N#Cc1ccc(NC(=O)O[C@@H](CCC/C=C/C(=O)NO)c2ccc(O)c3ccccc23)cc1.
What is the InChIKey of [(E,1S)-7-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate?
The InChIKey is OGUBOSCWQNVCPZ-BSQRELMASA-N. The full InChI is InChI=1S/C25H23N3O5/c26-16-17-10-12-18(13-11-17)27-25(31)33-23(8-2-1-3-9-24(30)28-32)21-14-15-22(29)20-7-5-4-6-19(20)21/h3-7,9-15,23,29,32H,1-2,8H2,(H,27,31)(H,28,30)/b9-3+/t23-/m0/s1.
What are the key properties of [(E,1S)-7-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate?
[(E,1S)-7-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate has a molecular weight of 445.48 g/mol, XLogP of 4.94, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,1S)-7-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate is sourced from PubChem (CID 23749590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).