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

C26H25N3O5 — CID 23778666

IUPAC[(E,1S,2R)-7-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-2-methyl-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate
SMILESC[C@H](CC/C=C/C(=O)NO)[C@H](OC(=O)Nc1ccc(C#N)cc1)c1ccc(O)c2ccccc12
InChIInChI=1S/C26H25N3O5/c1-17(6-2-5-9-24(31)29-33)25(22-14-15-23(30)21-8-4-3-7-20(21)22)34-26(32)28-19-12-10-18(16-27)11-13-19/h3-5,7-15,17,25,30,33H,2,6H2,1H3,(H,28,32)(H,29,31)/b9-5+/t17-,25+/m1/s1
InChIKeyMZTRRMSUSIASRF-CZSCLNQJSA-N
MW459.50 g/mol
LogP5.18
Rot. Bonds8

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

[(E,1S,2R)-7-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-2-methyl-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate (PubChem CID 23778666) has the molecular formula C26H25N3O5 and a molecular weight of 459.50 g/mol. Its IUPAC name is [(E,1S,2R)-7-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-2-methyl-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate.

Molecular Properties

Compound Name[(E,1S,2R)-7-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-2-methyl-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate
PubChem CID23778666
Molecular FormulaC26H25N3O5
Molecular Weight459.50 g/mol
Exact Mass459.18
IUPAC Name[(E,1S,2R)-7-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-2-methyl-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate
SMILESC[C@H](CC/C=C/C(=O)NO)[C@H](OC(=O)Nc1ccc(C#N)cc1)c1ccc(O)c2ccccc12
InChIInChI=1S/C26H25N3O5/c1-17(6-2-5-9-24(31)29-33)25(22-14-15-23(30)21-8-4-3-7-20(21)22)34-26(32)28-19-12-10-18(16-27)11-13-19/h3-5,7-15,17,25,30,33H,2,6H2,1H3,(H,28,32)(H,29,31)/b9-5+/t17-,25+/m1/s1
InChIKeyMZTRRMSUSIASRF-CZSCLNQJSA-N
XLogP5.18
TPSA131.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.50
LogP ≤ 55.18
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

[(1R,2S)-4-hydroxy-1-(4-hydroxynaphthalen-1-yl)-2-methylbutyl] N-(4-cyanophenyl)carbamate
CID 23948340
[(E,1S)-7-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate
CID 23749590
(E,6R,7S)-7-(4-hydroxynaphthalen-1-yl)-6-methyl-7-(phenylcarbamoyloxy)hept-2-enoic acid
CID 23749599
(E,6R,7R)-7-[(4-cyanophenyl)carbamoyloxy]-7-(4-hydroxynaphthalen-1-yl)-6-phenoxyhept-2-enoic acid
CID 23920498
[(E,1S,2S)-2-ethoxy-7-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate
CID 23749651
[(E,1S,2S)-1-(5-bromo-2-hydroxyphenyl)-2-ethoxy-7-(hydroxyamino)-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate
CID 23920657
[(E,1S,2S)-7-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-7-oxo-2-phenoxyhept-5-enyl] N-(4-bromophenyl)carbamate
CID 23948357
[(E,1R,2R)-7-(2-aminoanilino)-1-(4-hydroxynaphthalen-1-yl)-2-methyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23892441
[(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,1R,2R)-7-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23836558
(E,6S,7S)-7-(5-bromo-2-hydroxyphenyl)-7-[(4-cyanophenyl)carbamoyloxy]-6-methoxyhept-2-enoic acid
CID 23892565

Frequently Asked Questions

What is the IUPAC name of [(E,1S,2R)-7-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-2-methyl-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate?
The IUPAC name of [(E,1S,2R)-7-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-2-methyl-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate (CID 23778666) is [(E,1S,2R)-7-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-2-methyl-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate.
What is the SMILES notation for [(E,1S,2R)-7-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-2-methyl-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate?
The canonical SMILES for [(E,1S,2R)-7-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-2-methyl-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate is C[C@H](CC/C=C/C(=O)NO)[C@H](OC(=O)Nc1ccc(C#N)cc1)c1ccc(O)c2ccccc12.
What is the InChIKey of [(E,1S,2R)-7-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-2-methyl-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate?
The InChIKey is MZTRRMSUSIASRF-CZSCLNQJSA-N. The full InChI is InChI=1S/C26H25N3O5/c1-17(6-2-5-9-24(31)29-33)25(22-14-15-23(30)21-8-4-3-7-20(21)22)34-26(32)28-19-12-10-18(16-27)11-13-19/h3-5,7-15,17,25,30,33H,2,6H2,1H3,(H,28,32)(H,29,31)/b9-5+/t17-,25+/m1/s1.
What are the key properties of [(E,1S,2R)-7-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-2-methyl-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate?
[(E,1S,2R)-7-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-2-methyl-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate has a molecular weight of 459.50 g/mol, XLogP of 5.18, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,1S,2R)-7-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-2-methyl-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate is sourced from PubChem (CID 23778666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).