N-[2-[(4-tert-butylbenzoyl)amino]ethyl]-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide

C26H33N3O3 — CID 108540900

IUPACN-[2-[(4-tert-butylbenzoyl)amino]ethyl]-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide
SMILESCC(c1ccccc1)N1CC(C(=O)NCCNC(=O)c2ccc(C(C)(C)C)cc2)CC1=O
InChIInChI=1S/C26H33N3O3/c1-18(19-8-6-5-7-9-19)29-17-21(16-23(29)30)25(32)28-15-14-27-24(31)20-10-12-22(13-11-20)26(2,3)4/h5-13,18,21H,14-17H2,1-4H3,(H,27,31)(H,28,32)
InChIKeyKLNGVULSSRGSOC-UHFFFAOYSA-N
MW435.57 g/mol
LogP3.44
Rot. Bonds7

About N-[2-[(4-tert-butylbenzoyl)amino]ethyl]-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide

N-[2-[(4-tert-butylbenzoyl)amino]ethyl]-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide (PubChem CID 108540900) has the molecular formula C26H33N3O3 and a molecular weight of 435.57 g/mol. Its IUPAC name is N-[2-[(4-tert-butylbenzoyl)amino]ethyl]-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(4-tert-butylbenzoyl)amino]ethyl]-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide
PubChem CID108540900
Molecular FormulaC26H33N3O3
Molecular Weight435.57 g/mol
Exact Mass435.25
IUPAC NameN-[2-[(4-tert-butylbenzoyl)amino]ethyl]-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide
SMILESCC(c1ccccc1)N1CC(C(=O)NCCNC(=O)c2ccc(C(C)(C)C)cc2)CC1=O
InChIInChI=1S/C26H33N3O3/c1-18(19-8-6-5-7-9-19)29-17-21(16-23(29)30)25(32)28-15-14-27-24(31)20-10-12-22(13-11-20)26(2,3)4/h5-13,18,21H,14-17H2,1-4H3,(H,27,31)(H,28,32)
InChIKeyKLNGVULSSRGSOC-UHFFFAOYSA-N
XLogP3.44
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-methylpropanoylamino)ethyl]-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide
CID 108540941
N-[2-(2-chloropropanoylamino)ethyl]-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide
CID 108572284
N-(2-aminoethyl)-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide;hydrochloride
CID 119381978
N-[2-[(2,5-dichlorobenzoyl)amino]ethyl]-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide
CID 108540904
(3R)-5-oxo-1-[(1R)-1-phenylethyl]-N-(3-propan-2-yloxypropyl)pyrrolidine-3-carboxamide
CID 9465248
5-oxo-1-(1-phenylethyl)-N-(3-phenylpropyl)pyrrolidine-3-carboxamide
CID 113183406
5-oxo-N-[2-(oxolane-2-carbonylamino)ethyl]-1-(1-phenylethyl)pyrrolidine-3-carboxamide
CID 108540911
6-oxo-N-[2-[[5-oxo-1-(1-phenylethyl)pyrrolidine-3-carbonyl]amino]ethyl]-1H-pyridazine-3-carboxamide
CID 108540908
(3S)-N-[2-[cyclopropyl(methyl)amino]ethyl]-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide
CID 95134283
N-[2-(4-aminophenyl)ethyl]-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide
CID 119547411
1-tert-butyl-5-oxo-N-[2-[(4-propan-2-ylbenzoyl)amino]ethyl]pyrrolidine-3-carboxamide
CID 108572335
N-(1-amino-2-methylpropan-2-yl)-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide
CID 119521311

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-tert-butylbenzoyl)amino]ethyl]-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide?
The IUPAC name of N-[2-[(4-tert-butylbenzoyl)amino]ethyl]-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide (CID 108540900) is N-[2-[(4-tert-butylbenzoyl)amino]ethyl]-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for N-[2-[(4-tert-butylbenzoyl)amino]ethyl]-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for N-[2-[(4-tert-butylbenzoyl)amino]ethyl]-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide is CC(c1ccccc1)N1CC(C(=O)NCCNC(=O)c2ccc(C(C)(C)C)cc2)CC1=O.
What is the InChIKey of N-[2-[(4-tert-butylbenzoyl)amino]ethyl]-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide?
The InChIKey is KLNGVULSSRGSOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O3/c1-18(19-8-6-5-7-9-19)29-17-21(16-23(29)30)25(32)28-15-14-27-24(31)20-10-12-22(13-11-20)26(2,3)4/h5-13,18,21H,14-17H2,1-4H3,(H,27,31)(H,28,32).
What are the key properties of N-[2-[(4-tert-butylbenzoyl)amino]ethyl]-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide?
N-[2-[(4-tert-butylbenzoyl)amino]ethyl]-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide has a molecular weight of 435.57 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-tert-butylbenzoyl)amino]ethyl]-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 108540900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).