(3S)-N-(2-acetamido-5-bromophenyl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide

C20H20BrN3O3 — CID 52516120

IUPAC(3S)-N-(2-acetamido-5-bromophenyl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCC(=O)Nc1ccc(Br)cc1NC(=O)[C@H]1CC(=O)N(c2ccc(C)cc2)C1
InChIInChI=1S/C20H20BrN3O3/c1-12-3-6-16(7-4-12)24-11-14(9-19(24)26)20(27)23-18-10-15(21)5-8-17(18)22-13(2)25/h3-8,10,14H,9,11H2,1-2H3,(H,22,25)(H,23,27)/t14-/m0/s1
InChIKeyUTZNCWFJTLZRNC-AWEZNQCLSA-N
MW430.30 g/mol
LogP3.71
Rot. Bonds4

About (3S)-N-(2-acetamido-5-bromophenyl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide

(3S)-N-(2-acetamido-5-bromophenyl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 52516120) has the molecular formula C20H20BrN3O3 and a molecular weight of 430.30 g/mol. Its IUPAC name is (3S)-N-(2-acetamido-5-bromophenyl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(2-acetamido-5-bromophenyl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID52516120
Molecular FormulaC20H20BrN3O3
Molecular Weight430.30 g/mol
Exact Mass429.07
IUPAC Name(3S)-N-(2-acetamido-5-bromophenyl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCC(=O)Nc1ccc(Br)cc1NC(=O)[C@H]1CC(=O)N(c2ccc(C)cc2)C1
InChIInChI=1S/C20H20BrN3O3/c1-12-3-6-16(7-4-12)24-11-14(9-19(24)26)20(27)23-18-10-15(21)5-8-17(18)22-13(2)25/h3-8,10,14H,9,11H2,1-2H3,(H,22,25)(H,23,27)/t14-/m0/s1
InChIKeyUTZNCWFJTLZRNC-AWEZNQCLSA-N
XLogP3.71
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.30
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-N-(4-bromo-2-ethylphenyl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 1260237
N-(2-chloro-4-methylphenyl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 4779713
(3S)-1-(4-bromophenyl)-N-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 1109935
(3R)-N-(3,5-dimethylphenyl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 880261
N-(4-bromo-2-methylphenyl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 3576212
(3R)-N-(5-bromo-1-methyl-4-oxo-3-pyridinyl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 97261699
N-(5-bromo-1-methyl-4-oxo-3-pyridinyl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 75401577
N-(2,5-dibromophenyl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55611400
1-(4-acetamidophenyl)-N-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17120050
(3R)-N-(4-bromo-2-ethylphenyl)-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 9004445
1-(4-bromo-3-methylphenyl)-N-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55578133
(3R)-N-(3-methylphenyl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 878925

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2-acetamido-5-bromophenyl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-(2-acetamido-5-bromophenyl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide (CID 52516120) is (3S)-N-(2-acetamido-5-bromophenyl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(2-acetamido-5-bromophenyl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-(2-acetamido-5-bromophenyl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide is CC(=O)Nc1ccc(Br)cc1NC(=O)[C@H]1CC(=O)N(c2ccc(C)cc2)C1.
What is the InChIKey of (3S)-N-(2-acetamido-5-bromophenyl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is UTZNCWFJTLZRNC-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H20BrN3O3/c1-12-3-6-16(7-4-12)24-11-14(9-19(24)26)20(27)23-18-10-15(21)5-8-17(18)22-13(2)25/h3-8,10,14H,9,11H2,1-2H3,(H,22,25)(H,23,27)/t14-/m0/s1.
What are the key properties of (3S)-N-(2-acetamido-5-bromophenyl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide?
(3S)-N-(2-acetamido-5-bromophenyl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 430.30 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(2-acetamido-5-bromophenyl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 52516120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).