(3S,6S)-3,6-bis(1-phenylmethoxyethyl)piperazine-2,5-dione

C22H26N2O4 — CID 155554970

IUPAC(3S,6S)-3,6-bis(1-phenylmethoxyethyl)piperazine-2,5-dione
SMILESCC(OCc1ccccc1)[C@@H]1NC(=O)[C@H](C(C)OCc2ccccc2)NC1=O
InChIInChI=1S/C22H26N2O4/c1-15(27-13-17-9-5-3-6-10-17)19-21(25)24-20(22(26)23-19)16(2)28-14-18-11-7-4-8-12-18/h3-12,15-16,19-20H,13-14H2,1-2H3,(H,23,26)(H,24,25)/t15?,16?,19-,20-/m0/s1
InChIKeyTXQSDLJZBRRPJC-PNGKTBNWSA-N
MW382.46 g/mol
LogP2.18
Rot. Bonds8

About (3S,6S)-3,6-bis(1-phenylmethoxyethyl)piperazine-2,5-dione

(3S,6S)-3,6-bis(1-phenylmethoxyethyl)piperazine-2,5-dione (PubChem CID 155554970) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is (3S,6S)-3,6-bis(1-phenylmethoxyethyl)piperazine-2,5-dione.

Molecular Properties

Compound Name(3S,6S)-3,6-bis(1-phenylmethoxyethyl)piperazine-2,5-dione
PubChem CID155554970
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name(3S,6S)-3,6-bis(1-phenylmethoxyethyl)piperazine-2,5-dione
SMILESCC(OCc1ccccc1)[C@@H]1NC(=O)[C@H](C(C)OCc2ccccc2)NC1=O
InChIInChI=1S/C22H26N2O4/c1-15(27-13-17-9-5-3-6-10-17)19-21(25)24-20(22(26)23-19)16(2)28-14-18-11-7-4-8-12-18/h3-12,15-16,19-20H,13-14H2,1-2H3,(H,23,26)(H,24,25)/t15?,16?,19-,20-/m0/s1
InChIKeyTXQSDLJZBRRPJC-PNGKTBNWSA-N
XLogP2.18
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,6S)-3,6-bis(1-phenylmethoxyethyl)piperazine-2,5-dione?
The IUPAC name of (3S,6S)-3,6-bis(1-phenylmethoxyethyl)piperazine-2,5-dione (CID 155554970) is (3S,6S)-3,6-bis(1-phenylmethoxyethyl)piperazine-2,5-dione.
What is the SMILES notation for (3S,6S)-3,6-bis(1-phenylmethoxyethyl)piperazine-2,5-dione?
The canonical SMILES for (3S,6S)-3,6-bis(1-phenylmethoxyethyl)piperazine-2,5-dione is CC(OCc1ccccc1)[C@@H]1NC(=O)[C@H](C(C)OCc2ccccc2)NC1=O.
What is the InChIKey of (3S,6S)-3,6-bis(1-phenylmethoxyethyl)piperazine-2,5-dione?
The InChIKey is TXQSDLJZBRRPJC-PNGKTBNWSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-15(27-13-17-9-5-3-6-10-17)19-21(25)24-20(22(26)23-19)16(2)28-14-18-11-7-4-8-12-18/h3-12,15-16,19-20H,13-14H2,1-2H3,(H,23,26)(H,24,25)/t15?,16?,19-,20-/m0/s1.
What are the key properties of (3S,6S)-3,6-bis(1-phenylmethoxyethyl)piperazine-2,5-dione?
(3S,6S)-3,6-bis(1-phenylmethoxyethyl)piperazine-2,5-dione has a molecular weight of 382.46 g/mol, XLogP of 2.18, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-3,6-bis(1-phenylmethoxyethyl)piperazine-2,5-dione is sourced from PubChem (CID 155554970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).