2-[(3S,4S)-4-benzyl-1-[2-(dimethylamino)-2-oxoethyl]-5-oxopyrrolidin-3-yl]-N-(2-methylpropyl)-2-oxoacetamide

C21H29N3O4 — CID 154608665

IUPAC2-[(3S,4S)-4-benzyl-1-[2-(dimethylamino)-2-oxoethyl]-5-oxopyrrolidin-3-yl]-N-(2-methylpropyl)-2-oxoacetamide
SMILESCC(C)CNC(=O)C(=O)[C@@H]1CN(CC(=O)N(C)C)C(=O)[C@H]1Cc1ccccc1
InChIInChI=1S/C21H29N3O4/c1-14(2)11-22-20(27)19(26)17-12-24(13-18(25)23(3)4)21(28)16(17)10-15-8-6-5-7-9-15/h5-9,14,16-17H,10-13H2,1-4H3,(H,22,27)/t16-,17+/m0/s1
InChIKeyWAUXGOZOFPXRFV-DLBZAZTESA-N
MW387.48 g/mol
LogP0.73
Rot. Bonds8

About 2-[(3S,4S)-4-benzyl-1-[2-(dimethylamino)-2-oxoethyl]-5-oxopyrrolidin-3-yl]-N-(2-methylpropyl)-2-oxoacetamide

2-[(3S,4S)-4-benzyl-1-[2-(dimethylamino)-2-oxoethyl]-5-oxopyrrolidin-3-yl]-N-(2-methylpropyl)-2-oxoacetamide (PubChem CID 154608665) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is 2-[(3S,4S)-4-benzyl-1-[2-(dimethylamino)-2-oxoethyl]-5-oxopyrrolidin-3-yl]-N-(2-methylpropyl)-2-oxoacetamide.

Molecular Properties

Compound Name2-[(3S,4S)-4-benzyl-1-[2-(dimethylamino)-2-oxoethyl]-5-oxopyrrolidin-3-yl]-N-(2-methylpropyl)-2-oxoacetamide
PubChem CID154608665
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC Name2-[(3S,4S)-4-benzyl-1-[2-(dimethylamino)-2-oxoethyl]-5-oxopyrrolidin-3-yl]-N-(2-methylpropyl)-2-oxoacetamide
SMILESCC(C)CNC(=O)C(=O)[C@@H]1CN(CC(=O)N(C)C)C(=O)[C@H]1Cc1ccccc1
InChIInChI=1S/C21H29N3O4/c1-14(2)11-22-20(27)19(26)17-12-24(13-18(25)23(3)4)21(28)16(17)10-15-8-6-5-7-9-15/h5-9,14,16-17H,10-13H2,1-4H3,(H,22,27)/t16-,17+/m0/s1
InChIKeyWAUXGOZOFPXRFV-DLBZAZTESA-N
XLogP0.73
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-(2-amino-2-oxoethyl)-4-benzyl-5-oxopyrrolidine-3-carboxylic acid
CID 138523461
2-[(3R,4R)-4-benzyl-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]-2-oxoacetic acid
CID 138523437
4-benzyl-1-(oxan-4-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid
CID 138523452
N-(2-methylpropyl)-2-oxo-3-phenylpropanamide
CID 94682704
N',N'-dibenzyl-N-(2-methylpropyl)oxamide
CID 108504849
(3R,4R)-4-benzyl-5-oxopyrrolidine-1,3-dicarboxylic acid
CID 138523447
2-[(2R,3R)-2-benzyl-3-(dimethylamino)pyrrolidin-1-yl]-N,N-dimethylacetamide
CID 125219088
2-[(3R,4R)-4-benzyl-5-oxopyrrolidin-3-yl]-2-oxo-N-propan-2-yloxyacetamide
CID 154608643
2-[(2R,3R)-2-benzyl-3-methoxypyrrolidin-1-yl]-N,N-dimethylacetamide
CID 124811052
4-benzyl-5-oxo-1-(pyrimidin-4-ylmethyl)pyrrolidine-3-carboxylic acid
CID 138523415
2-[[[(1-benzylpiperidin-4-yl)amino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111180264
2-[[[(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110041418

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-4-benzyl-1-[2-(dimethylamino)-2-oxoethyl]-5-oxopyrrolidin-3-yl]-N-(2-methylpropyl)-2-oxoacetamide?
The IUPAC name of 2-[(3S,4S)-4-benzyl-1-[2-(dimethylamino)-2-oxoethyl]-5-oxopyrrolidin-3-yl]-N-(2-methylpropyl)-2-oxoacetamide (CID 154608665) is 2-[(3S,4S)-4-benzyl-1-[2-(dimethylamino)-2-oxoethyl]-5-oxopyrrolidin-3-yl]-N-(2-methylpropyl)-2-oxoacetamide.
What is the SMILES notation for 2-[(3S,4S)-4-benzyl-1-[2-(dimethylamino)-2-oxoethyl]-5-oxopyrrolidin-3-yl]-N-(2-methylpropyl)-2-oxoacetamide?
The canonical SMILES for 2-[(3S,4S)-4-benzyl-1-[2-(dimethylamino)-2-oxoethyl]-5-oxopyrrolidin-3-yl]-N-(2-methylpropyl)-2-oxoacetamide is CC(C)CNC(=O)C(=O)[C@@H]1CN(CC(=O)N(C)C)C(=O)[C@H]1Cc1ccccc1.
What is the InChIKey of 2-[(3S,4S)-4-benzyl-1-[2-(dimethylamino)-2-oxoethyl]-5-oxopyrrolidin-3-yl]-N-(2-methylpropyl)-2-oxoacetamide?
The InChIKey is WAUXGOZOFPXRFV-DLBZAZTESA-N. The full InChI is InChI=1S/C21H29N3O4/c1-14(2)11-22-20(27)19(26)17-12-24(13-18(25)23(3)4)21(28)16(17)10-15-8-6-5-7-9-15/h5-9,14,16-17H,10-13H2,1-4H3,(H,22,27)/t16-,17+/m0/s1.
What are the key properties of 2-[(3S,4S)-4-benzyl-1-[2-(dimethylamino)-2-oxoethyl]-5-oxopyrrolidin-3-yl]-N-(2-methylpropyl)-2-oxoacetamide?
2-[(3S,4S)-4-benzyl-1-[2-(dimethylamino)-2-oxoethyl]-5-oxopyrrolidin-3-yl]-N-(2-methylpropyl)-2-oxoacetamide has a molecular weight of 387.48 g/mol, XLogP of 0.73, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-4-benzyl-1-[2-(dimethylamino)-2-oxoethyl]-5-oxopyrrolidin-3-yl]-N-(2-methylpropyl)-2-oxoacetamide is sourced from PubChem (CID 154608665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).