(2S)-1-(3,3-dimethyl-2-oxopentanoyl)-N-(4-phenylbutyl)pyrrolidine-2-carboxamide

C22H32N2O3 — CID 11057793

IUPAC(2S)-1-(3,3-dimethyl-2-oxopentanoyl)-N-(4-phenylbutyl)pyrrolidine-2-carboxamide
SMILESCCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)NCCCCc1ccccc1
InChIInChI=1S/C22H32N2O3/c1-4-22(2,3)19(25)21(27)24-16-10-14-18(24)20(26)23-15-9-8-13-17-11-6-5-7-12-17/h5-7,11-12,18H,4,8-10,13-16H2,1-3H3,(H,23,26)/t18-/m0/s1
InChIKeyHKXOMVCYJYNHNG-SFHVURJKSA-N
MW372.51 g/mol
LogP3.12
Rot. Bonds9

About (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-N-(4-phenylbutyl)pyrrolidine-2-carboxamide

(2S)-1-(3,3-dimethyl-2-oxopentanoyl)-N-(4-phenylbutyl)pyrrolidine-2-carboxamide (PubChem CID 11057793) has the molecular formula C22H32N2O3 and a molecular weight of 372.51 g/mol. Its IUPAC name is (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-N-(4-phenylbutyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(3,3-dimethyl-2-oxopentanoyl)-N-(4-phenylbutyl)pyrrolidine-2-carboxamide
PubChem CID11057793
Molecular FormulaC22H32N2O3
Molecular Weight372.51 g/mol
Exact Mass372.24
IUPAC Name(2S)-1-(3,3-dimethyl-2-oxopentanoyl)-N-(4-phenylbutyl)pyrrolidine-2-carboxamide
SMILESCCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)NCCCCc1ccccc1
InChIInChI=1S/C22H32N2O3/c1-4-22(2,3)19(25)21(27)24-16-10-14-18(24)20(26)23-15-9-8-13-17-11-6-5-7-12-17/h5-7,11-12,18H,4,8-10,13-16H2,1-3H3,(H,23,26)/t18-/m0/s1
InChIKeyHKXOMVCYJYNHNG-SFHVURJKSA-N
XLogP3.12
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-N-(4-phenylbutyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-N-(4-phenylbutyl)pyrrolidine-2-carboxamide (CID 11057793) is (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-N-(4-phenylbutyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-N-(4-phenylbutyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-N-(4-phenylbutyl)pyrrolidine-2-carboxamide is CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)NCCCCc1ccccc1.
What is the InChIKey of (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-N-(4-phenylbutyl)pyrrolidine-2-carboxamide?
The InChIKey is HKXOMVCYJYNHNG-SFHVURJKSA-N. The full InChI is InChI=1S/C22H32N2O3/c1-4-22(2,3)19(25)21(27)24-16-10-14-18(24)20(26)23-15-9-8-13-17-11-6-5-7-12-17/h5-7,11-12,18H,4,8-10,13-16H2,1-3H3,(H,23,26)/t18-/m0/s1.
What are the key properties of (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-N-(4-phenylbutyl)pyrrolidine-2-carboxamide?
(2S)-1-(3,3-dimethyl-2-oxopentanoyl)-N-(4-phenylbutyl)pyrrolidine-2-carboxamide has a molecular weight of 372.51 g/mol, XLogP of 3.12, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-N-(4-phenylbutyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 11057793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).