[4-[(2R)-2-(benzylcarbamoyl)-6-oxopiperazin-1-yl]phenyl]methyl benzoate

C26H25N3O4 — CID 57400329

IUPAC[4-[(2R)-2-(benzylcarbamoyl)-6-oxopiperazin-1-yl]phenyl]methyl benzoate
SMILESO=C(OCc1ccc(N2C(=O)CNC[C@@H]2C(=O)NCc2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C26H25N3O4/c30-24-17-27-16-23(25(31)28-15-19-7-3-1-4-8-19)29(24)22-13-11-20(12-14-22)18-33-26(32)21-9-5-2-6-10-21/h1-14,23,27H,15-18H2,(H,28,31)/t23-/m1/s1
InChIKeyVGFDQNBTXOZDTJ-HSZRJFAPSA-N
MW443.50 g/mol
LogP2.66
Rot. Bonds7

About [4-[(2R)-2-(benzylcarbamoyl)-6-oxopiperazin-1-yl]phenyl]methyl benzoate

[4-[(2R)-2-(benzylcarbamoyl)-6-oxopiperazin-1-yl]phenyl]methyl benzoate (PubChem CID 57400329) has the molecular formula C26H25N3O4 and a molecular weight of 443.50 g/mol. Its IUPAC name is [4-[(2R)-2-(benzylcarbamoyl)-6-oxopiperazin-1-yl]phenyl]methyl benzoate.

Molecular Properties

Compound Name[4-[(2R)-2-(benzylcarbamoyl)-6-oxopiperazin-1-yl]phenyl]methyl benzoate
PubChem CID57400329
Molecular FormulaC26H25N3O4
Molecular Weight443.50 g/mol
Exact Mass443.18
IUPAC Name[4-[(2R)-2-(benzylcarbamoyl)-6-oxopiperazin-1-yl]phenyl]methyl benzoate
SMILESO=C(OCc1ccc(N2C(=O)CNC[C@@H]2C(=O)NCc2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C26H25N3O4/c30-24-17-27-16-23(25(31)28-15-19-7-3-1-4-8-19)29(24)22-13-11-20(12-14-22)18-33-26(32)21-9-5-2-6-10-21/h1-14,23,27H,15-18H2,(H,28,31)/t23-/m1/s1
InChIKeyVGFDQNBTXOZDTJ-HSZRJFAPSA-N
XLogP2.66
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [4-[(2R)-2-(benzylcarbamoyl)-6-oxopiperazin-1-yl]phenyl]methyl benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[(2R)-2-(benzylcarbamoyl)-6-oxopiperazin-1-yl]phenyl]methyl benzoate?
The IUPAC name of [4-[(2R)-2-(benzylcarbamoyl)-6-oxopiperazin-1-yl]phenyl]methyl benzoate (CID 57400329) is [4-[(2R)-2-(benzylcarbamoyl)-6-oxopiperazin-1-yl]phenyl]methyl benzoate.
What is the SMILES notation for [4-[(2R)-2-(benzylcarbamoyl)-6-oxopiperazin-1-yl]phenyl]methyl benzoate?
The canonical SMILES for [4-[(2R)-2-(benzylcarbamoyl)-6-oxopiperazin-1-yl]phenyl]methyl benzoate is O=C(OCc1ccc(N2C(=O)CNC[C@@H]2C(=O)NCc2ccccc2)cc1)c1ccccc1.
What is the InChIKey of [4-[(2R)-2-(benzylcarbamoyl)-6-oxopiperazin-1-yl]phenyl]methyl benzoate?
The InChIKey is VGFDQNBTXOZDTJ-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H25N3O4/c30-24-17-27-16-23(25(31)28-15-19-7-3-1-4-8-19)29(24)22-13-11-20(12-14-22)18-33-26(32)21-9-5-2-6-10-21/h1-14,23,27H,15-18H2,(H,28,31)/t23-/m1/s1.
What are the key properties of [4-[(2R)-2-(benzylcarbamoyl)-6-oxopiperazin-1-yl]phenyl]methyl benzoate?
[4-[(2R)-2-(benzylcarbamoyl)-6-oxopiperazin-1-yl]phenyl]methyl benzoate has a molecular weight of 443.50 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2R)-2-(benzylcarbamoyl)-6-oxopiperazin-1-yl]phenyl]methyl benzoate is sourced from PubChem (CID 57400329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).