[(E,1R,2R)-7-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-2-methyl-7-oxohept-5-enyl] N-benzoylcarbamate

C23H26N2O7 — CID 23976369

IUPAC[(E,1R,2R)-7-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-2-methyl-7-oxohept-5-enyl] N-benzoylcarbamate
SMILESCOc1ccc([C@H](OC(=O)NC(=O)c2ccccc2)[C@H](C)CC/C=C/C(=O)NO)cc1O
InChIInChI=1S/C23H26N2O7/c1-15(8-6-7-11-20(27)25-30)21(17-12-13-19(31-2)18(26)14-17)32-23(29)24-22(28)16-9-4-3-5-10-16/h3-5,7,9-15,21,26,30H,6,8H2,1-2H3,(H,25,27)(H,24,28,29)/b11-7+/t15-,21-/m1/s1
InChIKeyNCIYPJAAENTINC-HMZPONFTSA-N
MW442.47 g/mol
LogP3.49
Rot. Bonds9

About [(E,1R,2R)-7-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-2-methyl-7-oxohept-5-enyl] N-benzoylcarbamate

[(E,1R,2R)-7-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-2-methyl-7-oxohept-5-enyl] N-benzoylcarbamate (PubChem CID 23976369) has the molecular formula C23H26N2O7 and a molecular weight of 442.47 g/mol. Its IUPAC name is [(E,1R,2R)-7-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-2-methyl-7-oxohept-5-enyl] N-benzoylcarbamate.

Molecular Properties

Compound Name[(E,1R,2R)-7-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-2-methyl-7-oxohept-5-enyl] N-benzoylcarbamate
PubChem CID23976369
Molecular FormulaC23H26N2O7
Molecular Weight442.47 g/mol
Exact Mass442.17
IUPAC Name[(E,1R,2R)-7-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-2-methyl-7-oxohept-5-enyl] N-benzoylcarbamate
SMILESCOc1ccc([C@H](OC(=O)NC(=O)c2ccccc2)[C@H](C)CC/C=C/C(=O)NO)cc1O
InChIInChI=1S/C23H26N2O7/c1-15(8-6-7-11-20(27)25-30)21(17-12-13-19(31-2)18(26)14-17)32-23(29)24-22(28)16-9-4-3-5-10-16/h3-5,7,9-15,21,26,30H,6,8H2,1-2H3,(H,25,27)(H,24,28,29)/b11-7+/t15-,21-/m1/s1
InChIKeyNCIYPJAAENTINC-HMZPONFTSA-N
XLogP3.49
TPSA134.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 53.49
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)-7-(2-aminoanilino)-1-(3-hydroxy-4-methoxyphenyl)-2-methyl-7-oxohept-5-enyl] N-benzoylcarbamate
CID 23948282
(E,6R,7R)-N,7-dihydroxy-7-(3-hydroxy-4-methoxyphenyl)-6-methylhept-2-enamide
CID 23976287
(E,6S,7S)-7-(benzoylcarbamoyloxy)-7-(3-fluoro-4-hydroxyphenyl)-6-methylhept-2-enoic acid
CID 23892658
[(3R,4R)-4-(benzoylcarbamoyloxy)-4-(3-hydroxy-4-methoxyphenyl)-3-methylbutyl] 2-sulfanylacetate
CID 23836320
[(E,1S,2S)-7-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-2-methyl-7-oxohept-5-enyl] N-(1,3-benzodioxol-5-yl)carbamate
CID 23920416
(E,6R,7R)-7-[(4-bromophenyl)carbamoyloxy]-7-(3-hydroxy-4-methoxyphenyl)-6-methylhept-2-enoic acid
CID 23920449
[(E,1S,2S)-7-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methoxy-7-oxohept-5-enyl] N-benzoylcarbamate
CID 23749831
[(E,1S,2S)-2-ethoxy-7-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate
CID 23778652
(E,6R,7R)-7-(3-hydroxy-4-methoxyphenyl)-6-methoxy-7-(phenylcarbamoyloxy)hept-2-enoic acid
CID 23892358
[(E,1R,2S)-1-(3-fluoro-4-hydroxyphenyl)-7-(hydroxyamino)-2-methyl-7-oxohept-5-enyl] N-naphthalen-1-ylcarbamate
CID 23948583
[(E,1R,2R)-1-(3,5-dibromo-2-hydroxyphenyl)-2-ethoxy-7-(hydroxyamino)-7-oxohept-5-enyl] N-benzoylcarbamate
CID 23778751
[(E,1R)-7-(2-aminoanilino)-1-(3-hydroxy-4-methoxyphenyl)-2,2-dimethyl-7-oxohept-5-enyl] N-benzoylcarbamate
CID 23892374

Frequently Asked Questions

What is the IUPAC name of [(E,1R,2R)-7-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-2-methyl-7-oxohept-5-enyl] N-benzoylcarbamate?
The IUPAC name of [(E,1R,2R)-7-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-2-methyl-7-oxohept-5-enyl] N-benzoylcarbamate (CID 23976369) is [(E,1R,2R)-7-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-2-methyl-7-oxohept-5-enyl] N-benzoylcarbamate.
What is the SMILES notation for [(E,1R,2R)-7-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-2-methyl-7-oxohept-5-enyl] N-benzoylcarbamate?
The canonical SMILES for [(E,1R,2R)-7-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-2-methyl-7-oxohept-5-enyl] N-benzoylcarbamate is COc1ccc([C@H](OC(=O)NC(=O)c2ccccc2)[C@H](C)CC/C=C/C(=O)NO)cc1O.
What is the InChIKey of [(E,1R,2R)-7-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-2-methyl-7-oxohept-5-enyl] N-benzoylcarbamate?
The InChIKey is NCIYPJAAENTINC-HMZPONFTSA-N. The full InChI is InChI=1S/C23H26N2O7/c1-15(8-6-7-11-20(27)25-30)21(17-12-13-19(31-2)18(26)14-17)32-23(29)24-22(28)16-9-4-3-5-10-16/h3-5,7,9-15,21,26,30H,6,8H2,1-2H3,(H,25,27)(H,24,28,29)/b11-7+/t15-,21-/m1/s1.
What are the key properties of [(E,1R,2R)-7-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-2-methyl-7-oxohept-5-enyl] N-benzoylcarbamate?
[(E,1R,2R)-7-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-2-methyl-7-oxohept-5-enyl] N-benzoylcarbamate has a molecular weight of 442.47 g/mol, XLogP of 3.49, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,1R,2R)-7-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-2-methyl-7-oxohept-5-enyl] N-benzoylcarbamate is sourced from PubChem (CID 23976369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).