(2S)-1-[(E)-2-tert-butyl-6-(4-methylphenyl)-4-oxohept-5-enoyl]-N-methyl-N-phenylpyrrolidine-2-carboxamide

C30H38N2O3 — CID 158160056

IUPAC(2S)-1-[(E)-2-tert-butyl-6-(4-methylphenyl)-4-oxohept-5-enoyl]-N-methyl-N-phenylpyrrolidine-2-carboxamide
SMILESC/C(=C\C(=O)CC(C(=O)N1CCC[C@H]1C(=O)N(C)c1ccccc1)C(C)(C)C)c1ccc(C)cc1
InChIInChI=1S/C30H38N2O3/c1-21-14-16-23(17-15-21)22(2)19-25(33)20-26(30(3,4)5)28(34)32-18-10-13-27(32)29(35)31(6)24-11-8-7-9-12-24/h7-9,11-12,14-17,19,26-27H,10,13,18,20H2,1-6H3/b22-19+/t26?,27-/m0/s1
InChIKeyASPIXUNXSRDZPS-MCKQNJBMSA-N
MW474.65 g/mol
LogP5.67
Rot. Bonds7

About (2S)-1-[(E)-2-tert-butyl-6-(4-methylphenyl)-4-oxohept-5-enoyl]-N-methyl-N-phenylpyrrolidine-2-carboxamide

(2S)-1-[(E)-2-tert-butyl-6-(4-methylphenyl)-4-oxohept-5-enoyl]-N-methyl-N-phenylpyrrolidine-2-carboxamide (PubChem CID 158160056) has the molecular formula C30H38N2O3 and a molecular weight of 474.65 g/mol. Its IUPAC name is (2S)-1-[(E)-2-tert-butyl-6-(4-methylphenyl)-4-oxohept-5-enoyl]-N-methyl-N-phenylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(E)-2-tert-butyl-6-(4-methylphenyl)-4-oxohept-5-enoyl]-N-methyl-N-phenylpyrrolidine-2-carboxamide
PubChem CID158160056
Molecular FormulaC30H38N2O3
Molecular Weight474.65 g/mol
Exact Mass474.29
IUPAC Name(2S)-1-[(E)-2-tert-butyl-6-(4-methylphenyl)-4-oxohept-5-enoyl]-N-methyl-N-phenylpyrrolidine-2-carboxamide
SMILESC/C(=C\C(=O)CC(C(=O)N1CCC[C@H]1C(=O)N(C)c1ccccc1)C(C)(C)C)c1ccc(C)cc1
InChIInChI=1S/C30H38N2O3/c1-21-14-16-23(17-15-21)22(2)19-25(33)20-26(30(3,4)5)28(34)32-18-10-13-27(32)29(35)31(6)24-11-8-7-9-12-24/h7-9,11-12,14-17,19,26-27H,10,13,18,20H2,1-6H3/b22-19+/t26?,27-/m0/s1
InChIKeyASPIXUNXSRDZPS-MCKQNJBMSA-N
XLogP5.67
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.65
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[(E,2S)-2-tert-butyl-6-(4-methylphenyl)-4-oxohept-5-enoyl]-N-methyl-N-phenylpyrrolidine-2-carboxamide
CID 158160062
[[[4-[(E)-4-[[(2S)-3,3-dimethyl-1-[(2S)-2-[methyl(phenyl)carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-4-oxobut-2-en-2-yl]phenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 127041127
benzyl 2-[methyl(phenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 14614673
(2S)-1-[(2S)-2-(benzhydrylideneamino)-4-hydroxy-3,3-dimethylbutanoyl]-N-(4-chlorophenyl)-N-methylpyrrolidine-2-carboxamide
CID 59997871
(2S)-1-[(2S)-2-amino-4-hydroxy-3,3-dimethylbutanoyl]-N-(4-chlorophenyl)-N-methylpyrrolidine-2-carboxamide
CID 59997862
(E,2S)-2-tert-butyl-6-[4-[difluoro-[hydroperoxy(methylphosphanyloxy)phosphoryl]methyl]phenyl]-1-[2-[(E)-4-phenylbut-1-enyl]pyrrolidin-1-yl]hept-5-ene-1,4-dione;(E,2S)-2-tert-butyl-6-[4-[difluoro-[hydroperoxy(methylphosphanyloxy)phosphoryl]methyl]phenyl]-1-[2-(4-phenylbutyl)pyrrolidin-1-yl]hept-5-ene-1,4-dione;2-[3-[(E)-4-[4-[difluoro-[hydroperoxy(methylphosphanyloxy)phosphoryl]methyl]phenyl]-2-oxopent-3-enyl]-2-oxoazepan-1-yl]-N-methyl-N-phenylacetamide
CID 158704307
1-[methyl(phenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61186495
N-methyl-N-(4-methylphenyl)-1-(pyridine-3-carbonyl)piperidine-2-carboxamide
CID 166214456
ethane;methyl (2S)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]pyrrolidine-2-carboxylate
CID 144721286
[1-(4-methylbenzoyl)pyrrolidin-2-yl]-phenylmethanone
CID 110357637
5-[3-[[3,3-dimethyl-1-[2-[methyl-(4-phenylphenyl)carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-3-oxopropyl]-2-formyl-3H-1-benzofuran-2-carboxylic acid
CID 142140594
N,N-dimethyl-1-(3-methyl-5-phenylpentanoyl)pyrrolidine-2-carboxamide
CID 86866237

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(E)-2-tert-butyl-6-(4-methylphenyl)-4-oxohept-5-enoyl]-N-methyl-N-phenylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(E)-2-tert-butyl-6-(4-methylphenyl)-4-oxohept-5-enoyl]-N-methyl-N-phenylpyrrolidine-2-carboxamide (CID 158160056) is (2S)-1-[(E)-2-tert-butyl-6-(4-methylphenyl)-4-oxohept-5-enoyl]-N-methyl-N-phenylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(E)-2-tert-butyl-6-(4-methylphenyl)-4-oxohept-5-enoyl]-N-methyl-N-phenylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(E)-2-tert-butyl-6-(4-methylphenyl)-4-oxohept-5-enoyl]-N-methyl-N-phenylpyrrolidine-2-carboxamide is C/C(=C\C(=O)CC(C(=O)N1CCC[C@H]1C(=O)N(C)c1ccccc1)C(C)(C)C)c1ccc(C)cc1.
What is the InChIKey of (2S)-1-[(E)-2-tert-butyl-6-(4-methylphenyl)-4-oxohept-5-enoyl]-N-methyl-N-phenylpyrrolidine-2-carboxamide?
The InChIKey is ASPIXUNXSRDZPS-MCKQNJBMSA-N. The full InChI is InChI=1S/C30H38N2O3/c1-21-14-16-23(17-15-21)22(2)19-25(33)20-26(30(3,4)5)28(34)32-18-10-13-27(32)29(35)31(6)24-11-8-7-9-12-24/h7-9,11-12,14-17,19,26-27H,10,13,18,20H2,1-6H3/b22-19+/t26?,27-/m0/s1.
What are the key properties of (2S)-1-[(E)-2-tert-butyl-6-(4-methylphenyl)-4-oxohept-5-enoyl]-N-methyl-N-phenylpyrrolidine-2-carboxamide?
(2S)-1-[(E)-2-tert-butyl-6-(4-methylphenyl)-4-oxohept-5-enoyl]-N-methyl-N-phenylpyrrolidine-2-carboxamide has a molecular weight of 474.65 g/mol, XLogP of 5.67, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(E)-2-tert-butyl-6-(4-methylphenyl)-4-oxohept-5-enoyl]-N-methyl-N-phenylpyrrolidine-2-carboxamide is sourced from PubChem (CID 158160056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).