[(E,1R,2R)-5-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-2-methoxy-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate

C21H21N3O7 — CID 23976344

IUPAC[(E,1R,2R)-5-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-2-methoxy-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate
SMILESCOc1ccc([C@@H](OC(=O)Nc2ccc(C#N)cc2)[C@@H](/C=C/C(=O)NO)OC)cc1O
InChIInChI=1S/C21H21N3O7/c1-29-17-8-5-14(11-16(17)25)20(18(30-2)9-10-19(26)24-28)31-21(27)23-15-6-3-13(12-22)4-7-15/h3-11,18,20,25,28H,1-2H3,(H,23,27)(H,24,26)/b10-9+/t18-,20-/m1/s1
InChIKeyRCZUJHBSTXLRIV-CLKPHGLSSA-N
MW427.41 g/mol
LogP2.64
Rot. Bonds8

About [(E,1R,2R)-5-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-2-methoxy-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate

[(E,1R,2R)-5-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-2-methoxy-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate (PubChem CID 23976344) has the molecular formula C21H21N3O7 and a molecular weight of 427.41 g/mol. Its IUPAC name is [(E,1R,2R)-5-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-2-methoxy-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate.

Molecular Properties

Compound Name[(E,1R,2R)-5-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-2-methoxy-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate
PubChem CID23976344
Molecular FormulaC21H21N3O7
Molecular Weight427.41 g/mol
Exact Mass427.14
IUPAC Name[(E,1R,2R)-5-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-2-methoxy-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate
SMILESCOc1ccc([C@@H](OC(=O)Nc2ccc(C#N)cc2)[C@@H](/C=C/C(=O)NO)OC)cc1O
InChIInChI=1S/C21H21N3O7/c1-29-17-8-5-14(11-16(17)25)20(18(30-2)9-10-19(26)24-28)31-21(27)23-15-6-3-13(12-22)4-7-15/h3-11,18,20,25,28H,1-2H3,(H,23,27)(H,24,26)/b10-9+/t18-,20-/m1/s1
InChIKeyRCZUJHBSTXLRIV-CLKPHGLSSA-N
XLogP2.64
TPSA150.14 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.41
LogP ≤ 52.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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,2S)-5-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-2-methyl-5-oxopent-3-enyl] N-(4-methylphenyl)carbamate
CID 23864585
[(E,1S,2S)-5-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-2-methyl-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate
CID 23807614
[(E,1R,2R)-2-ethoxy-5-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-5-oxopent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate
CID 23807625
(E,4S,5S)-5-(1,3-benzodioxol-5-ylcarbamoyloxy)-5-(3-hydroxy-4-methoxyphenyl)-4-methoxypent-2-enoic acid
CID 23807657
[(E,1S,2S)-5-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate
CID 23948489
[(E,1S,2S)-2-ethoxy-7-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate
CID 23778652
[(E,1R,2R)-5-(2-aminoanilino)-1-(3-hydroxy-4-methoxyphenyl)-5-oxo-2-phenoxypent-3-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23778621
[(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)-1-(3,5-dibromo-2-hydroxyphenyl)-5-(hydroxyamino)-2-methoxy-5-oxopent-3-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23807797
[(1R,2S)-1-(3-hydroxy-4-methoxyphenyl)-2-methylbut-3-enyl] N-(4-methoxyphenyl)carbamate
CID 23863411
[(E,1S)-7-(2-aminoanilino)-1-(3-hydroxy-4-methoxyphenyl)-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate
CID 23864551
(E,6R,7R)-7-(3-hydroxy-4-methoxyphenyl)-6-methoxy-7-(phenylcarbamoyloxy)hept-2-enoic acid
CID 23892358

Frequently Asked Questions

What is the IUPAC name of [(E,1R,2R)-5-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-2-methoxy-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate?
The IUPAC name of [(E,1R,2R)-5-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-2-methoxy-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate (CID 23976344) is [(E,1R,2R)-5-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-2-methoxy-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate.
What is the SMILES notation for [(E,1R,2R)-5-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-2-methoxy-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate?
The canonical SMILES for [(E,1R,2R)-5-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-2-methoxy-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate is COc1ccc([C@@H](OC(=O)Nc2ccc(C#N)cc2)[C@@H](/C=C/C(=O)NO)OC)cc1O.
What is the InChIKey of [(E,1R,2R)-5-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-2-methoxy-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate?
The InChIKey is RCZUJHBSTXLRIV-CLKPHGLSSA-N. The full InChI is InChI=1S/C21H21N3O7/c1-29-17-8-5-14(11-16(17)25)20(18(30-2)9-10-19(26)24-28)31-21(27)23-15-6-3-13(12-22)4-7-15/h3-11,18,20,25,28H,1-2H3,(H,23,27)(H,24,26)/b10-9+/t18-,20-/m1/s1.
What are the key properties of [(E,1R,2R)-5-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-2-methoxy-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate?
[(E,1R,2R)-5-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-2-methoxy-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate has a molecular weight of 427.41 g/mol, XLogP of 2.64, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,1R,2R)-5-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-2-methoxy-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate is sourced from PubChem (CID 23976344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).