[(E,1R,2R)-2-ethoxy-5-(hydroxyamino)-1-[2-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate

C23H25N3O7 — CID 23865011

IUPAC[(E,1R,2R)-2-ethoxy-5-(hydroxyamino)-1-[2-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate
SMILESCCO[C@H](/C=C/C(=O)NO)[C@H](OC(=O)Nc1ccc(C#N)cc1)c1ccccc1OCCO
InChIInChI=1S/C23H25N3O7/c1-2-31-20(11-12-21(28)26-30)22(18-5-3-4-6-19(18)32-14-13-27)33-23(29)25-17-9-7-16(15-24)8-10-17/h3-12,20,22,27,30H,2,13-14H2,1H3,(H,25,29)(H,26,28)/b12-11+/t20-,22-/m1/s1
InChIKeyGWYQHSSVCOCFIR-LAEIETDRSA-N
MW455.47 g/mol
LogP2.69
Rot. Bonds11

About [(E,1R,2R)-2-ethoxy-5-(hydroxyamino)-1-[2-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate

[(E,1R,2R)-2-ethoxy-5-(hydroxyamino)-1-[2-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate (PubChem CID 23865011) has the molecular formula C23H25N3O7 and a molecular weight of 455.47 g/mol. Its IUPAC name is [(E,1R,2R)-2-ethoxy-5-(hydroxyamino)-1-[2-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate.

Molecular Properties

Compound Name[(E,1R,2R)-2-ethoxy-5-(hydroxyamino)-1-[2-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate
PubChem CID23865011
Molecular FormulaC23H25N3O7
Molecular Weight455.47 g/mol
Exact Mass455.17
IUPAC Name[(E,1R,2R)-2-ethoxy-5-(hydroxyamino)-1-[2-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate
SMILESCCO[C@H](/C=C/C(=O)NO)[C@H](OC(=O)Nc1ccc(C#N)cc1)c1ccccc1OCCO
InChIInChI=1S/C23H25N3O7/c1-2-31-20(11-12-21(28)26-30)22(18-5-3-4-6-19(18)32-14-13-27)33-23(29)25-17-9-7-16(15-24)8-10-17/h3-12,20,22,27,30H,2,13-14H2,1H3,(H,25,29)(H,26,28)/b12-11+/t20-,22-/m1/s1
InChIKeyGWYQHSSVCOCFIR-LAEIETDRSA-N
XLogP2.69
TPSA150.14 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 52.69
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,2R)-2-ethoxy-5-(hydroxyamino)-1-[2-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate
CID 23865010
(E,4S,5S)-5-[(4-cyanophenyl)carbamoyloxy]-5-[2-(2-hydroxyethoxy)phenyl]-4-methoxypent-2-enoic acid
CID 23892856
[(E,1R,2R)-5-(2-aminoanilino)-2-ethoxy-1-[4-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate
CID 23750171
[(E,1S,2S)-5-(2-aminoanilino)-2-ethoxy-1-[2-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23920905
[(1R,2S)-4-hydroxy-1-[2-(2-hydroxyethoxy)phenyl]-2-methylbutyl] N-(4-cyanophenyl)carbamate
CID 23865033
[(E,1S,2S)-2-ethoxy-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate
CID 23948946
(E,5R)-5-[(4-cyanophenyl)carbamoyloxy]-5-[2-(2-hydroxyethoxy)phenyl]pent-2-enoic acid
CID 23920884
[(E,1R,2R)-2-ethoxy-5-(hydroxyamino)-1-[3-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate
CID 23808146
(E,7S)-7-[(4-cyanophenyl)carbamoyloxy]-7-[2-(2-hydroxyethoxy)phenyl]-6,6-dimethylhept-2-enoic acid
CID 23836713
[(E,1R,2R)-5-(hydroxyamino)-1-[2-(2-hydroxyethoxy)phenyl]-2-methyl-5-oxopent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate
CID 23976842
[(E,1R)-5-(2-aminoanilino)-1-[2-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate
CID 23892838
[(E,1R,2R)-5-(2-aminoanilino)-2-ethoxy-1-[4-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-phenylcarbamate
CID 23921063

Frequently Asked Questions

What is the IUPAC name of [(E,1R,2R)-2-ethoxy-5-(hydroxyamino)-1-[2-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate?
The IUPAC name of [(E,1R,2R)-2-ethoxy-5-(hydroxyamino)-1-[2-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate (CID 23865011) is [(E,1R,2R)-2-ethoxy-5-(hydroxyamino)-1-[2-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate.
What is the SMILES notation for [(E,1R,2R)-2-ethoxy-5-(hydroxyamino)-1-[2-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate?
The canonical SMILES for [(E,1R,2R)-2-ethoxy-5-(hydroxyamino)-1-[2-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate is CCO[C@H](/C=C/C(=O)NO)[C@H](OC(=O)Nc1ccc(C#N)cc1)c1ccccc1OCCO.
What is the InChIKey of [(E,1R,2R)-2-ethoxy-5-(hydroxyamino)-1-[2-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate?
The InChIKey is GWYQHSSVCOCFIR-LAEIETDRSA-N. The full InChI is InChI=1S/C23H25N3O7/c1-2-31-20(11-12-21(28)26-30)22(18-5-3-4-6-19(18)32-14-13-27)33-23(29)25-17-9-7-16(15-24)8-10-17/h3-12,20,22,27,30H,2,13-14H2,1H3,(H,25,29)(H,26,28)/b12-11+/t20-,22-/m1/s1.
What are the key properties of [(E,1R,2R)-2-ethoxy-5-(hydroxyamino)-1-[2-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate?
[(E,1R,2R)-2-ethoxy-5-(hydroxyamino)-1-[2-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate has a molecular weight of 455.47 g/mol, XLogP of 2.69, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,1R,2R)-2-ethoxy-5-(hydroxyamino)-1-[2-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate is sourced from PubChem (CID 23865011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).