(3S,6S)-3,6-Di-sec-butylpiperazine-2,5-dione

ID: ALA4522275

PubChem CID: 16395765

Max Phase: Preclinical

Molecular Formula: C12H22N2O2

Molecular Weight: 226.32

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C12H22N2O2/c1-5-7(3)9-11(15)14-10(8(4)6-2)12(16)13-9/h7-10H,5-6H2,1-4H3,(H,13,16)(H,14,15)/t7?,8?,9-,10-/m0/s1

Standard InChI Key:  ZRLVJNQOEORYIS-QLEHZGMVSA-N

Molfile:  

 
     RDKit          2D

 16 16  0  0  0  0  0  0  0  0999 V2000
   29.5881  -15.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5881  -15.8733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.2934  -16.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9987  -15.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9987  -15.0561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.2934  -14.6434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2934  -13.8262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.2934  -17.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.7058  -16.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8792  -14.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7046  -17.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4141  -15.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8768  -13.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1727  -15.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1212  -16.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4638  -14.6538    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  1
  9 11  1  0
  9 12  1  0
 10 13  1  0
 10 14  1  0
 12 15  1  0
 14 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4522275

   (3S,6S)-3,6-di(butan-2-yl)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: 11.35

CX Basic pKa: ┄

CX LogP: 1.59

CX LogD: 1.59

Aromatic Rings: ┄

Heavy Atoms: 16

QED Weighted: 0.75

Np Likeness Score: 1.16

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