[(E,1R,2R)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methoxy-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate

C24H30N2O7S — CID 23779232

IUPAC[(E,1R,2R)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methoxy-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate
SMILESCO[C@H](CC/C=C/C(=O)NO)[C@H](OC(=O)Nc1ccc(SC)cc1)c1ccc(OCCO)cc1
InChIInChI=1S/C24H30N2O7S/c1-31-21(5-3-4-6-22(28)26-30)23(17-7-11-19(12-8-17)32-16-15-27)33-24(29)25-18-9-13-20(34-2)14-10-18/h4,6-14,21,23,27,30H,3,5,15-16H2,1-2H3,(H,25,29)(H,26,28)/b6-4+/t21-,23-/m1/s1
InChIKeyXFMCRJHTWMTRDW-RFPHIOJHSA-N
MW490.58 g/mol
LogP3.93
Rot. Bonds13

About [(E,1R,2R)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methoxy-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate

[(E,1R,2R)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methoxy-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate (PubChem CID 23779232) has the molecular formula C24H30N2O7S and a molecular weight of 490.58 g/mol. Its IUPAC name is [(E,1R,2R)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methoxy-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate.

Molecular Properties

Compound Name[(E,1R,2R)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methoxy-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate
PubChem CID23779232
Molecular FormulaC24H30N2O7S
Molecular Weight490.58 g/mol
Exact Mass490.18
IUPAC Name[(E,1R,2R)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methoxy-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate
SMILESCO[C@H](CC/C=C/C(=O)NO)[C@H](OC(=O)Nc1ccc(SC)cc1)c1ccc(OCCO)cc1
InChIInChI=1S/C24H30N2O7S/c1-31-21(5-3-4-6-22(28)26-30)23(17-7-11-19(12-8-17)32-16-15-27)33-24(29)25-18-9-13-20(34-2)14-10-18/h4,6-14,21,23,27,30H,3,5,15-16H2,1-2H3,(H,25,29)(H,26,28)/b6-4+/t21-,23-/m1/s1
InChIKeyXFMCRJHTWMTRDW-RFPHIOJHSA-N
XLogP3.93
TPSA126.35 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.58
LogP ≤ 53.93
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,1S,2R)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23779217
[(E,1S,2S)-7-(2-aminoanilino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methoxy-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23836972
[(E,1R,2R)-7-(hydroxyamino)-1-(4-hydroxyphenyl)-2-methoxy-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23864918
[(E,1R)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23808284
[(E,1R,2R)-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-5-oxo-2-phenoxypent-3-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23948907
[(1S,2S)-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methoxybutyl] N-(4-bromophenyl)carbamate
CID 23808312
[(E,1S,2R)-5-(hydroxyamino)-1-[3-(2-hydroxyethoxy)phenyl]-2-methyl-5-oxopent-3-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23892884
(E,6S,7S)-6-ethoxy-7-[4-(2-hydroxyethoxy)phenyl]-7-(phenylcarbamoyloxy)hept-2-enoic acid
CID 23893094
(E,6S,7S)-7-[4-(2-hydroxyethoxy)phenyl]-6-phenoxy-7-(phenylcarbamoyloxy)hept-2-enoic acid
CID 23948948
[(3S,4S)-4-[4-(2-hydroxyethoxy)phenyl]-3-methyl-4-[(4-methylsulfanylphenyl)carbamoyloxy]butyl] 2-sulfanylacetate
CID 23836901
[(1S,2R,4E,6E)-8-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-8-oxoocta-4,6-dienyl] N-(4-methoxyphenyl)carbamate
CID 23874731
[(1S,4E,6E)-8-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-6-methyl-8-oxoocta-4,6-dienyl] N-(4-methoxyphenyl)carbamate
CID 23874719

Frequently Asked Questions

What is the IUPAC name of [(E,1R,2R)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methoxy-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate?
The IUPAC name of [(E,1R,2R)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methoxy-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate (CID 23779232) is [(E,1R,2R)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methoxy-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate.
What is the SMILES notation for [(E,1R,2R)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methoxy-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate?
The canonical SMILES for [(E,1R,2R)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methoxy-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate is CO[C@H](CC/C=C/C(=O)NO)[C@H](OC(=O)Nc1ccc(SC)cc1)c1ccc(OCCO)cc1.
What is the InChIKey of [(E,1R,2R)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methoxy-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate?
The InChIKey is XFMCRJHTWMTRDW-RFPHIOJHSA-N. The full InChI is InChI=1S/C24H30N2O7S/c1-31-21(5-3-4-6-22(28)26-30)23(17-7-11-19(12-8-17)32-16-15-27)33-24(29)25-18-9-13-20(34-2)14-10-18/h4,6-14,21,23,27,30H,3,5,15-16H2,1-2H3,(H,25,29)(H,26,28)/b6-4+/t21-,23-/m1/s1.
What are the key properties of [(E,1R,2R)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methoxy-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate?
[(E,1R,2R)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methoxy-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate has a molecular weight of 490.58 g/mol, XLogP of 3.93, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,1R,2R)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methoxy-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate is sourced from PubChem (CID 23779232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).