(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl) 3-(adamantane-1-carbonylamino)propanoate

C26H34N2O4 — CID 55392170

IUPAC(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl) 3-(adamantane-1-carbonylamino)propanoate
SMILESO=C(CCNC(=O)C12CC3CC(CC(C3)C1)C2)OC(C(=O)N1CCCC1)c1ccccc1
InChIInChI=1S/C26H34N2O4/c29-22(32-23(21-6-2-1-3-7-21)24(30)28-10-4-5-11-28)8-9-27-25(31)26-15-18-12-19(16-26)14-20(13-18)17-26/h1-3,6-7,18-20,23H,4-5,8-17H2,(H,27,31)
InChIKeyDYESWNJADKURGT-UHFFFAOYSA-N
MW438.57 g/mol
LogP3.62
Rot. Bonds7

About (2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl) 3-(adamantane-1-carbonylamino)propanoate

(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl) 3-(adamantane-1-carbonylamino)propanoate (PubChem CID 55392170) has the molecular formula C26H34N2O4 and a molecular weight of 438.57 g/mol. Its IUPAC name is (2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl) 3-(adamantane-1-carbonylamino)propanoate.

Molecular Properties

Compound Name(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl) 3-(adamantane-1-carbonylamino)propanoate
PubChem CID55392170
Molecular FormulaC26H34N2O4
Molecular Weight438.57 g/mol
Exact Mass438.25
IUPAC Name(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl) 3-(adamantane-1-carbonylamino)propanoate
SMILESO=C(CCNC(=O)C12CC3CC(CC(C3)C1)C2)OC(C(=O)N1CCCC1)c1ccccc1
InChIInChI=1S/C26H34N2O4/c29-22(32-23(21-6-2-1-3-7-21)24(30)28-10-4-5-11-28)8-9-27-25(31)26-15-18-12-19(16-26)14-20(13-18)17-26/h1-3,6-7,18-20,23H,4-5,8-17H2,(H,27,31)
InChIKeyDYESWNJADKURGT-UHFFFAOYSA-N
XLogP3.62
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl) 3-(adamantane-1-carbonylamino)propanoate?
The IUPAC name of (2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl) 3-(adamantane-1-carbonylamino)propanoate (CID 55392170) is (2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl) 3-(adamantane-1-carbonylamino)propanoate.
What is the SMILES notation for (2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl) 3-(adamantane-1-carbonylamino)propanoate?
The canonical SMILES for (2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl) 3-(adamantane-1-carbonylamino)propanoate is O=C(CCNC(=O)C12CC3CC(CC(C3)C1)C2)OC(C(=O)N1CCCC1)c1ccccc1.
What is the InChIKey of (2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl) 3-(adamantane-1-carbonylamino)propanoate?
The InChIKey is DYESWNJADKURGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O4/c29-22(32-23(21-6-2-1-3-7-21)24(30)28-10-4-5-11-28)8-9-27-25(31)26-15-18-12-19(16-26)14-20(13-18)17-26/h1-3,6-7,18-20,23H,4-5,8-17H2,(H,27,31).
What are the key properties of (2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl) 3-(adamantane-1-carbonylamino)propanoate?
(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl) 3-(adamantane-1-carbonylamino)propanoate has a molecular weight of 438.57 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl) 3-(adamantane-1-carbonylamino)propanoate is sourced from PubChem (CID 55392170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).