(3S,6R)-3,6-Diisobutylpiperazine-2,5-dione

ID: ALA4558020

PubChem CID: 23278156

Max Phase: Preclinical

Molecular Formula: C12H22N2O2

Molecular Weight: 226.32

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)NC1=O

Standard InChI:  InChI=1S/C12H22N2O2/c1-7(2)5-9-11(15)14-10(6-8(3)4)12(16)13-9/h7-10H,5-6H2,1-4H3,(H,13,16)(H,14,15)/t9-,10+

Standard InChI Key:  XWYXUMDVQIOAPR-AOOOYVTPSA-N

Molfile:  

 
     RDKit          2D

 16 16  0  0  0  0  0  0  0  0999 V2000
    4.1644  -25.8653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1644  -26.6825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8697  -27.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5749  -26.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5749  -25.8653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8697  -25.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8697  -24.6354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8697  -27.9042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2820  -27.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4555  -25.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7490  -25.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903  -26.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6975  -27.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9915  -25.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0401  -25.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7514  -26.6867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  3  8  2  0
  4  9  1  1
  1 10  1  6
 10 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 11 15  1  0
 11 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4558020

   (3R,6S)-3,6-bis(2-methylpropyl)piperazine-2,5-dione

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 226.32

Molecular Weight (Monoisotopic): 226.1681

AlogP: 1.06

#Rotatable Bonds: 4

Polar Surface Area: 58.20

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.39

CX Basic pKa: ┄

CX LogP: 1.44

CX LogD: 1.44

Aromatic Rings: ┄

Heavy Atoms: 16

QED Weighted: 0.75

Np Likeness Score: 0.85

References

1. Simon G, Bérubé C, Voyer N, Grenier D..  (2019)  Anti-biofilm and anti-adherence properties of novel cyclic dipeptides against oral pathogens.,  27  (12): [PMID:30528685] [10.1016/j.bmc.2018.11.042]

Source

Source(1):

• Scientific Literature