(3R,4S)-N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide

C18H15Br2N3O4 — CID 136835326

IUPAC(3R,4S)-N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
SMILESO=C1NC[C@H](c2ccccc2)[C@H]1C(=O)N/N=C/c1cc(Br)c(O)c(Br)c1O
InChIInChI=1S/C18H15Br2N3O4/c19-12-6-10(15(24)14(20)16(12)25)7-22-23-18(27)13-11(8-21-17(13)26)9-4-2-1-3-5-9/h1-7,11,13,24-25H,8H2,(H,21,26)(H,23,27)/b22-7+/t11-,13-/m1/s1
InChIKeyOYKHDTUAIVKBNA-POKQCCFWSA-N
MW497.14 g/mol
LogP2.60
Rot. Bonds4

About (3R,4S)-N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide

(3R,4S)-N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide (PubChem CID 136835326) has the molecular formula C18H15Br2N3O4 and a molecular weight of 497.14 g/mol. Its IUPAC name is (3R,4S)-N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
PubChem CID136835326
Molecular FormulaC18H15Br2N3O4
Molecular Weight497.14 g/mol
Exact Mass494.94
IUPAC Name(3R,4S)-N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
SMILESO=C1NC[C@H](c2ccccc2)[C@H]1C(=O)N/N=C/c1cc(Br)c(O)c(Br)c1O
InChIInChI=1S/C18H15Br2N3O4/c19-12-6-10(15(24)14(20)16(12)25)7-22-23-18(27)13-11(8-21-17(13)26)9-4-2-1-3-5-9/h1-7,11,13,24-25H,8H2,(H,21,26)(H,23,27)/b22-7+/t11-,13-/m1/s1
InChIKeyOYKHDTUAIVKBNA-POKQCCFWSA-N
XLogP2.60
TPSA111.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.14
LogP ≤ 52.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3R,4S)-N-[(E)-(2,4-dibromo-5-hydroxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 6895275
(3R,4S)-N-[(E)-(5-bromo-3-chloro-2-hydroxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 135593371
(3S,4S)-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 92913497
(3S,4R)-N-[(2-fluorophenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 869612
(3R,4R)-N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 135748338
(3S,4R)-N-[(E)-(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 135748323
N-[(Z)-(4-hydroxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 135642757
(3R,4R)-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 7462880
(3R,4R)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 135677756
N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 135757445
(3R,4S)-N-[(E)-(2,4-dihydroxy-3,6-dimethylphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 135851361
N-[(Z)-(2,6-dichlorophenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 6159848

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide (CID 136835326) is (3R,4S)-N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide is O=C1NC[C@H](c2ccccc2)[C@H]1C(=O)N/N=C/c1cc(Br)c(O)c(Br)c1O.
What is the InChIKey of (3R,4S)-N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide?
The InChIKey is OYKHDTUAIVKBNA-POKQCCFWSA-N. The full InChI is InChI=1S/C18H15Br2N3O4/c19-12-6-10(15(24)14(20)16(12)25)7-22-23-18(27)13-11(8-21-17(13)26)9-4-2-1-3-5-9/h1-7,11,13,24-25H,8H2,(H,21,26)(H,23,27)/b22-7+/t11-,13-/m1/s1.
What are the key properties of (3R,4S)-N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide?
(3R,4S)-N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide has a molecular weight of 497.14 g/mol, XLogP of 2.60, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide is sourced from PubChem (CID 136835326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).