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

C12H13Br2NO5 — CID 23807562

IUPAC(E,4R,5R)-5-(3,5-dibromo-2-hydroxyphenyl)-N,5-dihydroxy-4-methoxypent-2-enamide
SMILESCO[C@H](/C=C/C(=O)NO)[C@H](O)c1cc(Br)cc(Br)c1O
InChIInChI=1S/C12H13Br2NO5/c1-20-9(2-3-10(16)15-19)12(18)7-4-6(13)5-8(14)11(7)17/h2-5,9,12,17-19H,1H3,(H,15,16)/b3-2+/t9-,12-/m1/s1
InChIKeyMRHDNNWTZXQQSE-LUCSPQJISA-N
MW411.05 g/mol
LogP2.03
Rot. Bonds5

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

(E,4R,5R)-5-(3,5-dibromo-2-hydroxyphenyl)-N,5-dihydroxy-4-methoxypent-2-enamide (PubChem CID 23807562) has the molecular formula C12H13Br2NO5 and a molecular weight of 411.05 g/mol. Its IUPAC name is (E,4R,5R)-5-(3,5-dibromo-2-hydroxyphenyl)-N,5-dihydroxy-4-methoxypent-2-enamide.

Molecular Properties

Compound Name(E,4R,5R)-5-(3,5-dibromo-2-hydroxyphenyl)-N,5-dihydroxy-4-methoxypent-2-enamide
PubChem CID23807562
Molecular FormulaC12H13Br2NO5
Molecular Weight411.05 g/mol
Exact Mass408.92
IUPAC Name(E,4R,5R)-5-(3,5-dibromo-2-hydroxyphenyl)-N,5-dihydroxy-4-methoxypent-2-enamide
SMILESCO[C@H](/C=C/C(=O)NO)[C@H](O)c1cc(Br)cc(Br)c1O
InChIInChI=1S/C12H13Br2NO5/c1-20-9(2-3-10(16)15-19)12(18)7-4-6(13)5-8(14)11(7)17/h2-5,9,12,17-19H,1H3,(H,15,16)/b3-2+/t9-,12-/m1/s1
InChIKeyMRHDNNWTZXQQSE-LUCSPQJISA-N
XLogP2.03
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.05
LogP ≤ 52.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of (E,4R,5R)-5-(3,5-dibromo-2-hydroxyphenyl)-N,5-dihydroxy-4-methoxypent-2-enamide?
The IUPAC name of (E,4R,5R)-5-(3,5-dibromo-2-hydroxyphenyl)-N,5-dihydroxy-4-methoxypent-2-enamide (CID 23807562) is (E,4R,5R)-5-(3,5-dibromo-2-hydroxyphenyl)-N,5-dihydroxy-4-methoxypent-2-enamide.
What is the SMILES notation for (E,4R,5R)-5-(3,5-dibromo-2-hydroxyphenyl)-N,5-dihydroxy-4-methoxypent-2-enamide?
The canonical SMILES for (E,4R,5R)-5-(3,5-dibromo-2-hydroxyphenyl)-N,5-dihydroxy-4-methoxypent-2-enamide is CO[C@H](/C=C/C(=O)NO)[C@H](O)c1cc(Br)cc(Br)c1O.
What is the InChIKey of (E,4R,5R)-5-(3,5-dibromo-2-hydroxyphenyl)-N,5-dihydroxy-4-methoxypent-2-enamide?
The InChIKey is MRHDNNWTZXQQSE-LUCSPQJISA-N. The full InChI is InChI=1S/C12H13Br2NO5/c1-20-9(2-3-10(16)15-19)12(18)7-4-6(13)5-8(14)11(7)17/h2-5,9,12,17-19H,1H3,(H,15,16)/b3-2+/t9-,12-/m1/s1.
What are the key properties of (E,4R,5R)-5-(3,5-dibromo-2-hydroxyphenyl)-N,5-dihydroxy-4-methoxypent-2-enamide?
(E,4R,5R)-5-(3,5-dibromo-2-hydroxyphenyl)-N,5-dihydroxy-4-methoxypent-2-enamide has a molecular weight of 411.05 g/mol, XLogP of 2.03, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4R,5R)-5-(3,5-dibromo-2-hydroxyphenyl)-N,5-dihydroxy-4-methoxypent-2-enamide is sourced from PubChem (CID 23807562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).