N-[2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]ethyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide

C21H29N3O4 — CID 108540657

IUPACN-[2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]ethyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
SMILESCc1ccc(C(=O)CCC(=O)NCCNC(=O)C2CC(=O)N(C(C)C)C2)cc1
InChIInChI=1S/C21H29N3O4/c1-14(2)24-13-17(12-20(24)27)21(28)23-11-10-22-19(26)9-8-18(25)16-6-4-15(3)5-7-16/h4-7,14,17H,8-13H2,1-3H3,(H,22,26)(H,23,28)
InChIKeyBDGDZSDSGWAMEG-UHFFFAOYSA-N
MW387.48 g/mol
LogP1.45
Rot. Bonds9

About N-[2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]ethyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide

N-[2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]ethyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide (PubChem CID 108540657) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is N-[2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]ethyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]ethyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
PubChem CID108540657
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC NameN-[2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]ethyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
SMILESCc1ccc(C(=O)CCC(=O)NCCNC(=O)C2CC(=O)N(C(C)C)C2)cc1
InChIInChI=1S/C21H29N3O4/c1-14(2)24-13-17(12-20(24)27)21(28)23-11-10-22-19(26)9-8-18(25)16-6-4-15(3)5-7-16/h4-7,14,17H,8-13H2,1-3H3,(H,22,26)(H,23,28)
InChIKeyBDGDZSDSGWAMEG-UHFFFAOYSA-N
XLogP1.45
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3-methylbutanoylamino)ethyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 108538490
tert-butyl N-[3-oxo-3-[2-[(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)amino]ethylamino]propyl]carbamate
CID 108537211
N-(3-methylbutyl)-4-(4-methylphenyl)-4-oxobutanamide
CID 110295011
N-[2-[[2-(1-adamantyl)acetyl]amino]ethyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 108539720
N-[2-[(3,4-dichlorobenzoyl)amino]ethyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 108537890
phenyl N-[2-[(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)amino]ethyl]carbamate
CID 108572395
(3R)-N-[2-[(2-fluorobenzoyl)amino]ethyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 95130167
(3S)-N-[2-(4-fluorophenyl)ethyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 9401620
N-(5-hydroxypentyl)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 107318400
N-[2-[[2-(1-adamantyl)acetyl]amino]ethyl]-4-(4-methylphenyl)-4-oxobutanamide
CID 108539714
(3S)-N-(2-acetamidoethyl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 30595729
N-(2,5-dimethylphenyl)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 651651

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]ethyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide?
The IUPAC name of N-[2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]ethyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide (CID 108540657) is N-[2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]ethyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide.
What is the SMILES notation for N-[2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]ethyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide?
The canonical SMILES for N-[2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]ethyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide is Cc1ccc(C(=O)CCC(=O)NCCNC(=O)C2CC(=O)N(C(C)C)C2)cc1.
What is the InChIKey of N-[2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]ethyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide?
The InChIKey is BDGDZSDSGWAMEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4/c1-14(2)24-13-17(12-20(24)27)21(28)23-11-10-22-19(26)9-8-18(25)16-6-4-15(3)5-7-16/h4-7,14,17H,8-13H2,1-3H3,(H,22,26)(H,23,28).
What are the key properties of N-[2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]ethyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide?
N-[2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]ethyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide has a molecular weight of 387.48 g/mol, XLogP of 1.45, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]ethyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide is sourced from PubChem (CID 108540657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).