[(1S)-1,3-diphenylpropyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate

C27H33NO4 — CID 58648551

IUPAC[(1S)-1,3-diphenylpropyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate
SMILESCCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)O[C@@H](CCc1ccccc1)c1ccccc1
InChIInChI=1S/C27H33NO4/c1-4-27(2,3)24(29)25(30)28-19-11-16-22(28)26(31)32-23(21-14-9-6-10-15-21)18-17-20-12-7-5-8-13-20/h5-10,12-15,22-23H,4,11,16-19H2,1-3H3/t22-,23-/m0/s1
InChIKeyLEJAJZFXBDSODT-GOTSBHOMSA-N
MW435.56 g/mol
LogP4.90
Rot. Bonds9

About [(1S)-1,3-diphenylpropyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate

[(1S)-1,3-diphenylpropyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate (PubChem CID 58648551) has the molecular formula C27H33NO4 and a molecular weight of 435.56 g/mol. Its IUPAC name is [(1S)-1,3-diphenylpropyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[(1S)-1,3-diphenylpropyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate
PubChem CID58648551
Molecular FormulaC27H33NO4
Molecular Weight435.56 g/mol
Exact Mass435.24
IUPAC Name[(1S)-1,3-diphenylpropyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate
SMILESCCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)O[C@@H](CCc1ccccc1)c1ccccc1
InChIInChI=1S/C27H33NO4/c1-4-27(2,3)24(29)25(30)28-19-11-16-22(28)26(31)32-23(21-14-9-6-10-15-21)18-17-20-12-7-5-8-13-20/h5-10,12-15,22-23H,4,11,16-19H2,1-3H3/t22-,23-/m0/s1
InChIKeyLEJAJZFXBDSODT-GOTSBHOMSA-N
XLogP4.90
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.56
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1,3-diphenylpropyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate?
The IUPAC name of [(1S)-1,3-diphenylpropyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate (CID 58648551) is [(1S)-1,3-diphenylpropyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for [(1S)-1,3-diphenylpropyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for [(1S)-1,3-diphenylpropyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate is CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)O[C@@H](CCc1ccccc1)c1ccccc1.
What is the InChIKey of [(1S)-1,3-diphenylpropyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate?
The InChIKey is LEJAJZFXBDSODT-GOTSBHOMSA-N. The full InChI is InChI=1S/C27H33NO4/c1-4-27(2,3)24(29)25(30)28-19-11-16-22(28)26(31)32-23(21-14-9-6-10-15-21)18-17-20-12-7-5-8-13-20/h5-10,12-15,22-23H,4,11,16-19H2,1-3H3/t22-,23-/m0/s1.
What are the key properties of [(1S)-1,3-diphenylpropyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate?
[(1S)-1,3-diphenylpropyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate has a molecular weight of 435.56 g/mol, XLogP of 4.90, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1,3-diphenylpropyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 58648551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).