5-oxo-1-propan-2-yl-N-[2-[2-(4-propan-2-ylphenoxy)propanoylamino]ethyl]pyrrolidine-3-carboxamide

C22H33N3O4 — CID 108541077

IUPAC5-oxo-1-propan-2-yl-N-[2-[2-(4-propan-2-ylphenoxy)propanoylamino]ethyl]pyrrolidine-3-carboxamide
SMILESCC(Oc1ccc(C(C)C)cc1)C(=O)NCCNC(=O)C1CC(=O)N(C(C)C)C1
InChIInChI=1S/C22H33N3O4/c1-14(2)17-6-8-19(9-7-17)29-16(5)21(27)23-10-11-24-22(28)18-12-20(26)25(13-18)15(3)4/h6-9,14-16,18H,10-13H2,1-5H3,(H,23,27)(H,24,28)
InChIKeySSJPUTDVZIQTNJ-UHFFFAOYSA-N
MW403.52 g/mol
LogP2.07
Rot. Bonds9

About 5-oxo-1-propan-2-yl-N-[2-[2-(4-propan-2-ylphenoxy)propanoylamino]ethyl]pyrrolidine-3-carboxamide

5-oxo-1-propan-2-yl-N-[2-[2-(4-propan-2-ylphenoxy)propanoylamino]ethyl]pyrrolidine-3-carboxamide (PubChem CID 108541077) has the molecular formula C22H33N3O4 and a molecular weight of 403.52 g/mol. Its IUPAC name is 5-oxo-1-propan-2-yl-N-[2-[2-(4-propan-2-ylphenoxy)propanoylamino]ethyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name5-oxo-1-propan-2-yl-N-[2-[2-(4-propan-2-ylphenoxy)propanoylamino]ethyl]pyrrolidine-3-carboxamide
PubChem CID108541077
Molecular FormulaC22H33N3O4
Molecular Weight403.52 g/mol
Exact Mass403.25
IUPAC Name5-oxo-1-propan-2-yl-N-[2-[2-(4-propan-2-ylphenoxy)propanoylamino]ethyl]pyrrolidine-3-carboxamide
SMILESCC(Oc1ccc(C(C)C)cc1)C(=O)NCCNC(=O)C1CC(=O)N(C(C)C)C1
InChIInChI=1S/C22H33N3O4/c1-14(2)17-6-8-19(9-7-17)29-16(5)21(27)23-10-11-24-22(28)18-12-20(26)25(13-18)15(3)4/h6-9,14-16,18H,10-13H2,1-5H3,(H,23,27)(H,24,28)
InChIKeySSJPUTDVZIQTNJ-UHFFFAOYSA-N
XLogP2.07
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 52.07
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-[2-(4-propan-2-ylphenoxy)propanoylamino]ethyl]cyclopropanecarboxamide
CID 108541568
N-[2-[2-(4-hydroxyphenoxy)propanoylamino]ethyl]-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide
CID 108539874
2-(4-propan-2-ylphenoxy)-N-[2-[2-(4-propan-2-ylphenoxy)propanoylamino]ethyl]propanamide
CID 4954241
phenyl N-[2-[(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)amino]ethyl]carbamate
CID 108572395
5-oxo-1-propan-2-yl-N-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 2951809
N-[2-(3-methylbutanoylamino)ethyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 108538490
N-[2-(2-methylpropanoylamino)ethyl]-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide
CID 108540941
N-[2-[(3,4-dichlorobenzoyl)amino]ethyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 108537890
N-[2-(benzenesulfonamido)ethyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 108572384
(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-[2-(2-chloropropanoylamino)ethyl]-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide
CID 108572284

Frequently Asked Questions

What is the IUPAC name of 5-oxo-1-propan-2-yl-N-[2-[2-(4-propan-2-ylphenoxy)propanoylamino]ethyl]pyrrolidine-3-carboxamide?
The IUPAC name of 5-oxo-1-propan-2-yl-N-[2-[2-(4-propan-2-ylphenoxy)propanoylamino]ethyl]pyrrolidine-3-carboxamide (CID 108541077) is 5-oxo-1-propan-2-yl-N-[2-[2-(4-propan-2-ylphenoxy)propanoylamino]ethyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 5-oxo-1-propan-2-yl-N-[2-[2-(4-propan-2-ylphenoxy)propanoylamino]ethyl]pyrrolidine-3-carboxamide?
The canonical SMILES for 5-oxo-1-propan-2-yl-N-[2-[2-(4-propan-2-ylphenoxy)propanoylamino]ethyl]pyrrolidine-3-carboxamide is CC(Oc1ccc(C(C)C)cc1)C(=O)NCCNC(=O)C1CC(=O)N(C(C)C)C1.
What is the InChIKey of 5-oxo-1-propan-2-yl-N-[2-[2-(4-propan-2-ylphenoxy)propanoylamino]ethyl]pyrrolidine-3-carboxamide?
The InChIKey is SSJPUTDVZIQTNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O4/c1-14(2)17-6-8-19(9-7-17)29-16(5)21(27)23-10-11-24-22(28)18-12-20(26)25(13-18)15(3)4/h6-9,14-16,18H,10-13H2,1-5H3,(H,23,27)(H,24,28).
What are the key properties of 5-oxo-1-propan-2-yl-N-[2-[2-(4-propan-2-ylphenoxy)propanoylamino]ethyl]pyrrolidine-3-carboxamide?
5-oxo-1-propan-2-yl-N-[2-[2-(4-propan-2-ylphenoxy)propanoylamino]ethyl]pyrrolidine-3-carboxamide has a molecular weight of 403.52 g/mol, XLogP of 2.07, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-1-propan-2-yl-N-[2-[2-(4-propan-2-ylphenoxy)propanoylamino]ethyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 108541077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).