(3R)-1-(3-bromophenyl)-N-[(1S)-3-(methylamino)-3-oxo-1-phenylpropyl]-2-oxopyrrolidine-3-carboxamide

C21H22BrN3O3 — CID 100647443

IUPAC(3R)-1-(3-bromophenyl)-N-[(1S)-3-(methylamino)-3-oxo-1-phenylpropyl]-2-oxopyrrolidine-3-carboxamide
SMILESCNC(=O)C[C@H](NC(=O)[C@H]1CCN(c2cccc(Br)c2)C1=O)c1ccccc1
InChIInChI=1S/C21H22BrN3O3/c1-23-19(26)13-18(14-6-3-2-4-7-14)24-20(27)17-10-11-25(21(17)28)16-9-5-8-15(22)12-16/h2-9,12,17-18H,10-11,13H2,1H3,(H,23,26)(H,24,27)/t17-,18+/m1/s1
InChIKeyHVHQUZPISXSISF-MSOLQXFVSA-N
MW444.33 g/mol
LogP2.80
Rot. Bonds6

About (3R)-1-(3-bromophenyl)-N-[(1S)-3-(methylamino)-3-oxo-1-phenylpropyl]-2-oxopyrrolidine-3-carboxamide

(3R)-1-(3-bromophenyl)-N-[(1S)-3-(methylamino)-3-oxo-1-phenylpropyl]-2-oxopyrrolidine-3-carboxamide (PubChem CID 100647443) has the molecular formula C21H22BrN3O3 and a molecular weight of 444.33 g/mol. Its IUPAC name is (3R)-1-(3-bromophenyl)-N-[(1S)-3-(methylamino)-3-oxo-1-phenylpropyl]-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-(3-bromophenyl)-N-[(1S)-3-(methylamino)-3-oxo-1-phenylpropyl]-2-oxopyrrolidine-3-carboxamide
PubChem CID100647443
Molecular FormulaC21H22BrN3O3
Molecular Weight444.33 g/mol
Exact Mass443.08
IUPAC Name(3R)-1-(3-bromophenyl)-N-[(1S)-3-(methylamino)-3-oxo-1-phenylpropyl]-2-oxopyrrolidine-3-carboxamide
SMILESCNC(=O)C[C@H](NC(=O)[C@H]1CCN(c2cccc(Br)c2)C1=O)c1ccccc1
InChIInChI=1S/C21H22BrN3O3/c1-23-19(26)13-18(14-6-3-2-4-7-14)24-20(27)17-10-11-25(21(17)28)16-9-5-8-15(22)12-16/h2-9,12,17-18H,10-11,13H2,1H3,(H,23,26)(H,24,27)/t17-,18+/m1/s1
InChIKeyHVHQUZPISXSISF-MSOLQXFVSA-N
XLogP2.80
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.33
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]propanoic acid
CID 119349115
1-(3-bromophenyl)-N-[1-(4-methoxyphenyl)propyl]-2-oxopyrrolidine-3-carboxamide
CID 55876146
(2R)-2-[[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-4-methylpentanoic acid
CID 119364643
methyl 3-[[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-3-(2-chlorophenyl)propanoate
CID 55871741
1-(3-bromophenyl)-N-[2-(methylamino)ethyl]-2-oxopyrrolidine-3-carboxamide
CID 119501260
N-(2-amino-1-cyclopropylethyl)-1-(3-bromophenyl)-2-oxopyrrolidine-3-carboxamide;hydrochloride
CID 119614281
methyl 2-[[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-4-methylpentanoate
CID 55871218
1-(3-bromophenyl)-2-oxo-N-(3-phenylpropyl)pyrrolidine-3-carboxamide
CID 55833403
N-(3-amino-2-methylpropyl)-1-(3-bromophenyl)-2-oxopyrrolidine-3-carboxamide
CID 119996993
1-(3-bromophenyl)-N-(4-ethylphenyl)-2-oxopyrrolidine-3-carboxamide
CID 55826690
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-1-(3-bromophenyl)-2-oxopyrrolidine-3-carboxamide
CID 55883931
N-(3-aminopropyl)-1-(3-bromophenyl)-2-oxopyrrolidine-3-carboxamide
CID 119406084

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(3-bromophenyl)-N-[(1S)-3-(methylamino)-3-oxo-1-phenylpropyl]-2-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3R)-1-(3-bromophenyl)-N-[(1S)-3-(methylamino)-3-oxo-1-phenylpropyl]-2-oxopyrrolidine-3-carboxamide (CID 100647443) is (3R)-1-(3-bromophenyl)-N-[(1S)-3-(methylamino)-3-oxo-1-phenylpropyl]-2-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-1-(3-bromophenyl)-N-[(1S)-3-(methylamino)-3-oxo-1-phenylpropyl]-2-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-1-(3-bromophenyl)-N-[(1S)-3-(methylamino)-3-oxo-1-phenylpropyl]-2-oxopyrrolidine-3-carboxamide is CNC(=O)C[C@H](NC(=O)[C@H]1CCN(c2cccc(Br)c2)C1=O)c1ccccc1.
What is the InChIKey of (3R)-1-(3-bromophenyl)-N-[(1S)-3-(methylamino)-3-oxo-1-phenylpropyl]-2-oxopyrrolidine-3-carboxamide?
The InChIKey is HVHQUZPISXSISF-MSOLQXFVSA-N. The full InChI is InChI=1S/C21H22BrN3O3/c1-23-19(26)13-18(14-6-3-2-4-7-14)24-20(27)17-10-11-25(21(17)28)16-9-5-8-15(22)12-16/h2-9,12,17-18H,10-11,13H2,1H3,(H,23,26)(H,24,27)/t17-,18+/m1/s1.
What are the key properties of (3R)-1-(3-bromophenyl)-N-[(1S)-3-(methylamino)-3-oxo-1-phenylpropyl]-2-oxopyrrolidine-3-carboxamide?
(3R)-1-(3-bromophenyl)-N-[(1S)-3-(methylamino)-3-oxo-1-phenylpropyl]-2-oxopyrrolidine-3-carboxamide has a molecular weight of 444.33 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(3-bromophenyl)-N-[(1S)-3-(methylamino)-3-oxo-1-phenylpropyl]-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 100647443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).