(3R)-3-benzyl-1-(2-methoxyethyl)-4-(2-phenylmethoxyethyl)piperazine-2,5-dione;formic acid

C24H30N2O6 — CID 166598382

IUPAC(3R)-3-benzyl-1-(2-methoxyethyl)-4-(2-phenylmethoxyethyl)piperazine-2,5-dione;formic acid
SMILESCOCCN1CC(=O)N(CCOCc2ccccc2)[C@H](Cc2ccccc2)C1=O.O=CO
InChIInChI=1S/C23H28N2O4.CH2O2/c1-28-14-12-24-17-22(26)25(13-15-29-18-20-10-6-3-7-11-20)21(23(24)27)16-19-8-4-2-5-9-19;2-1-3/h2-11,21H,12-18H2,1H3;1H,(H,2,3)/t21-;/m1./s1
InChIKeyWRSMEZXFOPPRAY-ZMBIFBSDSA-N
MW442.51 g/mol
LogP1.83
Rot. Bonds10

About (3R)-3-benzyl-1-(2-methoxyethyl)-4-(2-phenylmethoxyethyl)piperazine-2,5-dione;formic acid

(3R)-3-benzyl-1-(2-methoxyethyl)-4-(2-phenylmethoxyethyl)piperazine-2,5-dione;formic acid (PubChem CID 166598382) has the molecular formula C24H30N2O6 and a molecular weight of 442.51 g/mol. Its IUPAC name is (3R)-3-benzyl-1-(2-methoxyethyl)-4-(2-phenylmethoxyethyl)piperazine-2,5-dione;formic acid.

Molecular Properties

Compound Name(3R)-3-benzyl-1-(2-methoxyethyl)-4-(2-phenylmethoxyethyl)piperazine-2,5-dione;formic acid
PubChem CID166598382
Molecular FormulaC24H30N2O6
Molecular Weight442.51 g/mol
Exact Mass442.21
IUPAC Name(3R)-3-benzyl-1-(2-methoxyethyl)-4-(2-phenylmethoxyethyl)piperazine-2,5-dione;formic acid
SMILESCOCCN1CC(=O)N(CCOCc2ccccc2)[C@H](Cc2ccccc2)C1=O.O=CO
InChIInChI=1S/C23H28N2O4.CH2O2/c1-28-14-12-24-17-22(26)25(13-15-29-18-20-10-6-3-7-11-20)21(23(24)27)16-19-8-4-2-5-9-19;2-1-3/h2-11,21H,12-18H2,1H3;1H,(H,2,3)/t21-;/m1./s1
InChIKeyWRSMEZXFOPPRAY-ZMBIFBSDSA-N
XLogP1.83
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-benzyl-1-(2-methoxyethyl)-4-(2-phenylmethoxyethyl)piperazine-2,5-dione;formic acid?
The IUPAC name of (3R)-3-benzyl-1-(2-methoxyethyl)-4-(2-phenylmethoxyethyl)piperazine-2,5-dione;formic acid (CID 166598382) is (3R)-3-benzyl-1-(2-methoxyethyl)-4-(2-phenylmethoxyethyl)piperazine-2,5-dione;formic acid.
What is the SMILES notation for (3R)-3-benzyl-1-(2-methoxyethyl)-4-(2-phenylmethoxyethyl)piperazine-2,5-dione;formic acid?
The canonical SMILES for (3R)-3-benzyl-1-(2-methoxyethyl)-4-(2-phenylmethoxyethyl)piperazine-2,5-dione;formic acid is COCCN1CC(=O)N(CCOCc2ccccc2)[C@H](Cc2ccccc2)C1=O.O=CO.
What is the InChIKey of (3R)-3-benzyl-1-(2-methoxyethyl)-4-(2-phenylmethoxyethyl)piperazine-2,5-dione;formic acid?
The InChIKey is WRSMEZXFOPPRAY-ZMBIFBSDSA-N. The full InChI is InChI=1S/C23H28N2O4.CH2O2/c1-28-14-12-24-17-22(26)25(13-15-29-18-20-10-6-3-7-11-20)21(23(24)27)16-19-8-4-2-5-9-19;2-1-3/h2-11,21H,12-18H2,1H3;1H,(H,2,3)/t21-;/m1./s1.
What are the key properties of (3R)-3-benzyl-1-(2-methoxyethyl)-4-(2-phenylmethoxyethyl)piperazine-2,5-dione;formic acid?
(3R)-3-benzyl-1-(2-methoxyethyl)-4-(2-phenylmethoxyethyl)piperazine-2,5-dione;formic acid has a molecular weight of 442.51 g/mol, XLogP of 1.83, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-benzyl-1-(2-methoxyethyl)-4-(2-phenylmethoxyethyl)piperazine-2,5-dione;formic acid is sourced from PubChem (CID 166598382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).