(3R,6R)-3,6-dibenzyl-1-methyl-3,6-bis(methylsulfanyl)piperazine-2,5-dione

C21H24N2O2S2 — CID 5276578

IUPAC(3R,6R)-3,6-dibenzyl-1-methyl-3,6-bis(methylsulfanyl)piperazine-2,5-dione
SMILESCS[C@@]1(Cc2ccccc2)NC(=O)[C@@](Cc2ccccc2)(SC)N(C)C1=O
InChIInChI=1S/C21H24N2O2S2/c1-23-19(25)20(26-2,14-16-10-6-4-7-11-16)22-18(24)21(23,27-3)15-17-12-8-5-9-13-17/h4-13H,14-15H2,1-3H3,(H,22,24)/t20-,21-/m1/s1
InChIKeyGUIXPUVOMDJKKC-NHCUHLMSSA-N
MW400.57 g/mol
LogP3.18
Rot. Bonds6

About (3R,6R)-3,6-dibenzyl-1-methyl-3,6-bis(methylsulfanyl)piperazine-2,5-dione

(3R,6R)-3,6-dibenzyl-1-methyl-3,6-bis(methylsulfanyl)piperazine-2,5-dione (PubChem CID 5276578) has the molecular formula C21H24N2O2S2 and a molecular weight of 400.57 g/mol. Its IUPAC name is (3R,6R)-3,6-dibenzyl-1-methyl-3,6-bis(methylsulfanyl)piperazine-2,5-dione.

Molecular Properties

Compound Name(3R,6R)-3,6-dibenzyl-1-methyl-3,6-bis(methylsulfanyl)piperazine-2,5-dione
PubChem CID5276578
Molecular FormulaC21H24N2O2S2
Molecular Weight400.57 g/mol
Exact Mass400.13
IUPAC Name(3R,6R)-3,6-dibenzyl-1-methyl-3,6-bis(methylsulfanyl)piperazine-2,5-dione
SMILESCS[C@@]1(Cc2ccccc2)NC(=O)[C@@](Cc2ccccc2)(SC)N(C)C1=O
InChIInChI=1S/C21H24N2O2S2/c1-23-19(25)20(26-2,14-16-10-6-4-7-11-16)22-18(24)21(23,27-3)15-17-12-8-5-9-13-17/h4-13H,14-15H2,1-3H3,(H,22,24)/t20-,21-/m1/s1
InChIKeyGUIXPUVOMDJKKC-NHCUHLMSSA-N
XLogP3.18
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.57
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,6R)-3,6-dibenzyl-1-methyl-3,6-bis(methylsulfanyl)piperazine-2,5-dione?
The IUPAC name of (3R,6R)-3,6-dibenzyl-1-methyl-3,6-bis(methylsulfanyl)piperazine-2,5-dione (CID 5276578) is (3R,6R)-3,6-dibenzyl-1-methyl-3,6-bis(methylsulfanyl)piperazine-2,5-dione.
What is the SMILES notation for (3R,6R)-3,6-dibenzyl-1-methyl-3,6-bis(methylsulfanyl)piperazine-2,5-dione?
The canonical SMILES for (3R,6R)-3,6-dibenzyl-1-methyl-3,6-bis(methylsulfanyl)piperazine-2,5-dione is CS[C@@]1(Cc2ccccc2)NC(=O)[C@@](Cc2ccccc2)(SC)N(C)C1=O.
What is the InChIKey of (3R,6R)-3,6-dibenzyl-1-methyl-3,6-bis(methylsulfanyl)piperazine-2,5-dione?
The InChIKey is GUIXPUVOMDJKKC-NHCUHLMSSA-N. The full InChI is InChI=1S/C21H24N2O2S2/c1-23-19(25)20(26-2,14-16-10-6-4-7-11-16)22-18(24)21(23,27-3)15-17-12-8-5-9-13-17/h4-13H,14-15H2,1-3H3,(H,22,24)/t20-,21-/m1/s1.
What are the key properties of (3R,6R)-3,6-dibenzyl-1-methyl-3,6-bis(methylsulfanyl)piperazine-2,5-dione?
(3R,6R)-3,6-dibenzyl-1-methyl-3,6-bis(methylsulfanyl)piperazine-2,5-dione has a molecular weight of 400.57 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-3,6-dibenzyl-1-methyl-3,6-bis(methylsulfanyl)piperazine-2,5-dione is sourced from PubChem (CID 5276578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).