(E,4R,5S)-5-(3,5-dibromo-2-hydroxyphenyl)-N,5-dihydroxy-4-methylpent-2-enamide

C12H13Br2NO4 — CID 23778568

IUPAC(E,4R,5S)-5-(3,5-dibromo-2-hydroxyphenyl)-N,5-dihydroxy-4-methylpent-2-enamide
SMILESC[C@H](/C=C/C(=O)NO)[C@H](O)c1cc(Br)cc(Br)c1O
InChIInChI=1S/C12H13Br2NO4/c1-6(2-3-10(16)15-19)11(17)8-4-7(13)5-9(14)12(8)18/h2-6,11,17-19H,1H3,(H,15,16)/b3-2+/t6-,11+/m1/s1
InChIKeyHETROSPRKBQLRH-RJNNOPNOSA-N
MW395.05 g/mol
LogP2.65
Rot. Bonds4

About (E,4R,5S)-5-(3,5-dibromo-2-hydroxyphenyl)-N,5-dihydroxy-4-methylpent-2-enamide

(E,4R,5S)-5-(3,5-dibromo-2-hydroxyphenyl)-N,5-dihydroxy-4-methylpent-2-enamide (PubChem CID 23778568) has the molecular formula C12H13Br2NO4 and a molecular weight of 395.05 g/mol. Its IUPAC name is (E,4R,5S)-5-(3,5-dibromo-2-hydroxyphenyl)-N,5-dihydroxy-4-methylpent-2-enamide.

Molecular Properties

Compound Name(E,4R,5S)-5-(3,5-dibromo-2-hydroxyphenyl)-N,5-dihydroxy-4-methylpent-2-enamide
PubChem CID23778568
Molecular FormulaC12H13Br2NO4
Molecular Weight395.05 g/mol
Exact Mass392.92
IUPAC Name(E,4R,5S)-5-(3,5-dibromo-2-hydroxyphenyl)-N,5-dihydroxy-4-methylpent-2-enamide
SMILESC[C@H](/C=C/C(=O)NO)[C@H](O)c1cc(Br)cc(Br)c1O
InChIInChI=1S/C12H13Br2NO4/c1-6(2-3-10(16)15-19)11(17)8-4-7(13)5-9(14)12(8)18/h2-6,11,17-19H,1H3,(H,15,16)/b3-2+/t6-,11+/m1/s1
InChIKeyHETROSPRKBQLRH-RJNNOPNOSA-N
XLogP2.65
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.05
LogP ≤ 52.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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)-3-(3,5-dibromo-4-fluoro-2-hydroxyphenyl)prop-2-enamide
CID 170877702
(E,7S)-7-(3,5-dibromo-2-hydroxyphenyl)-7-hydroxy-6,6-dimethylhept-2-enoic acid
CID 23749492
(E,5R)-5-(3,5-dibromo-2-hydroxyphenyl)-5-hydroxy-4,4-dimethylpent-2-enoic acid
CID 23749496
(E,4S,5R)-5-(3,5-dibromo-2-hydroxyphenyl)-N,5-dihydroxy-4-methylpent-2-enamide
CID 23749497
(E,6R,7R)-7-(5-bromo-2-hydroxyphenyl)-N,7-dihydroxy-6-methoxyhept-2-enamide
CID 23749503
(E,7S)-7-(3,5-dibromo-2-hydroxyphenyl)-7-hydroxyhept-2-enoic acid
CID 23778566
(E,6S,7S)-7-(5-bromo-2-hydroxyphenyl)-N,7-dihydroxy-6-methoxyhept-2-enamide
CID 23778575
(E,6S,7S)-7-(3,5-dibromo-2-hydroxyphenyl)-7-hydroxy-6-methylhept-2-enoic acid
CID 23807561
(E,4R,5R)-5-(3,5-dibromo-2-hydroxyphenyl)-N,5-dihydroxy-4-methoxypent-2-enamide
CID 23807562
(E,7R)-7-(3,5-dibromo-2-hydroxyphenyl)-7-hydroxyhept-2-enoic acid
CID 23807564
(E,7R)-7-(3,5-dibromo-2-hydroxyphenyl)-N,7-dihydroxy-6,6-dimethylhept-2-enamide
CID 23807565
(E,6R,7R)-7-(3,5-dibromo-2-hydroxyphenyl)-6-ethoxy-N,7-dihydroxyhept-2-enamide
CID 23836235

Frequently Asked Questions

What is the IUPAC name of (E,4R,5S)-5-(3,5-dibromo-2-hydroxyphenyl)-N,5-dihydroxy-4-methylpent-2-enamide?
The IUPAC name of (E,4R,5S)-5-(3,5-dibromo-2-hydroxyphenyl)-N,5-dihydroxy-4-methylpent-2-enamide (CID 23778568) is (E,4R,5S)-5-(3,5-dibromo-2-hydroxyphenyl)-N,5-dihydroxy-4-methylpent-2-enamide.
What is the SMILES notation for (E,4R,5S)-5-(3,5-dibromo-2-hydroxyphenyl)-N,5-dihydroxy-4-methylpent-2-enamide?
The canonical SMILES for (E,4R,5S)-5-(3,5-dibromo-2-hydroxyphenyl)-N,5-dihydroxy-4-methylpent-2-enamide is C[C@H](/C=C/C(=O)NO)[C@H](O)c1cc(Br)cc(Br)c1O.
What is the InChIKey of (E,4R,5S)-5-(3,5-dibromo-2-hydroxyphenyl)-N,5-dihydroxy-4-methylpent-2-enamide?
The InChIKey is HETROSPRKBQLRH-RJNNOPNOSA-N. The full InChI is InChI=1S/C12H13Br2NO4/c1-6(2-3-10(16)15-19)11(17)8-4-7(13)5-9(14)12(8)18/h2-6,11,17-19H,1H3,(H,15,16)/b3-2+/t6-,11+/m1/s1.
What are the key properties of (E,4R,5S)-5-(3,5-dibromo-2-hydroxyphenyl)-N,5-dihydroxy-4-methylpent-2-enamide?
(E,4R,5S)-5-(3,5-dibromo-2-hydroxyphenyl)-N,5-dihydroxy-4-methylpent-2-enamide has a molecular weight of 395.05 g/mol, XLogP of 2.65, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4R,5S)-5-(3,5-dibromo-2-hydroxyphenyl)-N,5-dihydroxy-4-methylpent-2-enamide is sourced from PubChem (CID 23778568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).