[(E,1S,2S)-5-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-5-oxo-2-phenoxypent-3-enyl] N-(4-methylsulfanylphenyl)carbamate

C29H26N2O6S — CID 23807735

IUPAC[(E,1S,2S)-5-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-5-oxo-2-phenoxypent-3-enyl] N-(4-methylsulfanylphenyl)carbamate
SMILESCSc1ccc(NC(=O)O[C@@H](c2ccc(O)c3ccccc23)[C@H](/C=C/C(=O)NO)Oc2ccccc2)cc1
InChIInChI=1S/C29H26N2O6S/c1-38-21-13-11-19(12-14-21)30-29(34)37-28(24-15-16-25(32)23-10-6-5-9-22(23)24)26(17-18-27(33)31-35)36-20-7-3-2-4-8-20/h2-18,26,28,32,35H,1H3,(H,30,34)(H,31,33)/b18-17+/t26-,28-/m0/s1
InChIKeySHHNTLZMYZKREH-FCLOIEBCSA-N
MW530.60 g/mol
LogP6.07
Rot. Bonds9

About [(E,1S,2S)-5-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-5-oxo-2-phenoxypent-3-enyl] N-(4-methylsulfanylphenyl)carbamate

[(E,1S,2S)-5-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-5-oxo-2-phenoxypent-3-enyl] N-(4-methylsulfanylphenyl)carbamate (PubChem CID 23807735) has the molecular formula C29H26N2O6S and a molecular weight of 530.60 g/mol. Its IUPAC name is [(E,1S,2S)-5-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-5-oxo-2-phenoxypent-3-enyl] N-(4-methylsulfanylphenyl)carbamate.

Molecular Properties

Compound Name[(E,1S,2S)-5-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-5-oxo-2-phenoxypent-3-enyl] N-(4-methylsulfanylphenyl)carbamate
PubChem CID23807735
Molecular FormulaC29H26N2O6S
Molecular Weight530.60 g/mol
Exact Mass530.15
IUPAC Name[(E,1S,2S)-5-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-5-oxo-2-phenoxypent-3-enyl] N-(4-methylsulfanylphenyl)carbamate
SMILESCSc1ccc(NC(=O)O[C@@H](c2ccc(O)c3ccccc23)[C@H](/C=C/C(=O)NO)Oc2ccccc2)cc1
InChIInChI=1S/C29H26N2O6S/c1-38-21-13-11-19(12-14-21)30-29(34)37-28(24-15-16-25(32)23-10-6-5-9-22(23)24)26(17-18-27(33)31-35)36-20-7-3-2-4-8-20/h2-18,26,28,32,35H,1H3,(H,30,34)(H,31,33)/b18-17+/t26-,28-/m0/s1
InChIKeySHHNTLZMYZKREH-FCLOIEBCSA-N
XLogP6.07
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.60
LogP ≤ 56.07
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,1R,2R)-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-5-oxo-2-phenoxypent-3-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23948907
[(1S,2R)-1-(4-hydroxynaphthalen-1-yl)-2-methylbut-3-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23864438
[(E,1R,2R)-5-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-5-oxo-2-phenoxypent-3-enyl] N-(4-acetylphenyl)carbamate
CID 23948504
[(E,1S,2S)-1-(3-fluoro-4-hydroxyphenyl)-5-(hydroxyamino)-5-oxo-2-phenoxypent-3-enyl] N-(4-methylphenyl)carbamate
CID 23749897
[(E,1R,2R)-5-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methoxy-5-oxopent-3-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23807881
[(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)-1-(3,5-dibromo-2-hydroxyphenyl)-5-(hydroxyamino)-2-methoxy-5-oxopent-3-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23807797
(E,5R)-5-(4-hydroxynaphthalen-1-yl)-5-[(4-methylsulfanylphenyl)carbamoyloxy]pent-2-enoic acid
CID 23948333
[(E,1S,2S)-5-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23749803
[(E,1S,2S)-1-(5-bromo-2-hydroxyphenyl)-5-(hydroxyamino)-5-oxo-2-phenoxypent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate
CID 23920661
[(E,1R,2R)-5-(2-aminoanilino)-1-(3-hydroxy-4-methoxyphenyl)-5-oxo-2-phenoxypent-3-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23778621
[(1R)-1-(4-hydroxynaphthalen-1-yl)but-3-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23778446

Frequently Asked Questions

What is the IUPAC name of [(E,1S,2S)-5-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-5-oxo-2-phenoxypent-3-enyl] N-(4-methylsulfanylphenyl)carbamate?
The IUPAC name of [(E,1S,2S)-5-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-5-oxo-2-phenoxypent-3-enyl] N-(4-methylsulfanylphenyl)carbamate (CID 23807735) is [(E,1S,2S)-5-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-5-oxo-2-phenoxypent-3-enyl] N-(4-methylsulfanylphenyl)carbamate.
What is the SMILES notation for [(E,1S,2S)-5-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-5-oxo-2-phenoxypent-3-enyl] N-(4-methylsulfanylphenyl)carbamate?
The canonical SMILES for [(E,1S,2S)-5-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-5-oxo-2-phenoxypent-3-enyl] N-(4-methylsulfanylphenyl)carbamate is CSc1ccc(NC(=O)O[C@@H](c2ccc(O)c3ccccc23)[C@H](/C=C/C(=O)NO)Oc2ccccc2)cc1.
What is the InChIKey of [(E,1S,2S)-5-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-5-oxo-2-phenoxypent-3-enyl] N-(4-methylsulfanylphenyl)carbamate?
The InChIKey is SHHNTLZMYZKREH-FCLOIEBCSA-N. The full InChI is InChI=1S/C29H26N2O6S/c1-38-21-13-11-19(12-14-21)30-29(34)37-28(24-15-16-25(32)23-10-6-5-9-22(23)24)26(17-18-27(33)31-35)36-20-7-3-2-4-8-20/h2-18,26,28,32,35H,1H3,(H,30,34)(H,31,33)/b18-17+/t26-,28-/m0/s1.
What are the key properties of [(E,1S,2S)-5-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-5-oxo-2-phenoxypent-3-enyl] N-(4-methylsulfanylphenyl)carbamate?
[(E,1S,2S)-5-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-5-oxo-2-phenoxypent-3-enyl] N-(4-methylsulfanylphenyl)carbamate has a molecular weight of 530.60 g/mol, XLogP of 6.07, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,1S,2S)-5-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-5-oxo-2-phenoxypent-3-enyl] N-(4-methylsulfanylphenyl)carbamate is sourced from PubChem (CID 23807735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).