bis(6-(dodecylamino)-6-oxohexyl) carbonate

ID: ALA204920

PubChem CID: 44410247

Max Phase: Preclinical

Molecular Formula: C37H72N2O5

Molecular Weight: 624.99

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCNC(=O)CCCCCOC(=O)OCCCCCC(=O)NCCCCCCCCCCCC

Standard InChI:  InChI=1S/C37H72N2O5/c1-3-5-7-9-11-13-15-17-19-25-31-38-35(40)29-23-21-27-33-43-37(42)44-34-28-22-24-30-36(41)39-32-26-20-18-16-14-12-10-8-6-4-2/h3-34H2,1-2H3,(H,38,40)(H,39,41)

Standard InChI Key:  KUMZUGMZLYFDIX-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 44 43  0  0  0  0  0  0  0  0999 V2000
   -2.7599    3.2525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7640    2.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4821    2.0161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0502    2.0089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0459    3.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3320    3.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6180    3.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0960    3.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8100    3.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5240    3.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2404    3.6692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5229    2.4300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2338    2.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9478    2.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6618    2.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3758    2.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0897    2.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8037    2.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5177    2.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2317    2.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9456    2.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6596    2.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3736    2.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0876    2.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0542    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3403    0.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6263    1.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0877    0.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8017    1.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5156    0.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5114   -0.0376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2320    1.2018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9436    0.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9436   -0.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6576   -0.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3715   -0.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0855   -0.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7995   -0.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5135   -0.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2274   -0.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9414   -0.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6554   -0.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3694   -0.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0834   -0.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0
 22 23  1  0
 10 12  1  0
 23 24  1  0
  1  2  1  0
  4 25  1  0
 12 13  1  0
 25 26  1  0
  6  7  1  0
 26 27  1  0
 13 14  1  0
 27 28  1  0
  2  4  1  0
 28 29  1  0
 14 15  1  0
 29 30  1  0
  7  8  1  0
 30 31  2  0
 15 16  1  0
 30 32  1  0
 32 33  1  0
 16 17  1  0
 33 34  1  0
  8  9  1  0
 34 35  1  0
 17 18  1  0
 35 36  1  0
  1  5  1  0
 36 37  1  0
 18 19  1  0
 37 38  1  0
  9 10  1  0
 38 39  1  0
 19 20  1  0
 39 40  1  0
  2  3  2  0
 40 41  1  0
 20 21  1  0
 41 42  1  0
 10 11  2  0
 42 43  1  0
 21 22  1  0
 43 44  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA204920

   Bis[6-(dodecylamino)-6-oxohexyl] carbonate

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 624.99

Molecular Weight (Monoisotopic): 624.5441

AlogP: 10.33

#Rotatable Bonds: 34

Polar Surface Area: 93.73

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 10.92

CX LogD: 10.92

Aromatic Rings: ┄

Heavy Atoms: 44

QED Weighted: 0.05

Np Likeness Score: -0.11

References

1. Klimentová J, Hrabálek A, Vávrová K, Holas T, Kroutil A..  (2006)  Synthesis and transdermal penetration-enhancing activity of carbonic and carbamic acid esters--comparison with transkarbam 12.,  16  (7): [PMID:16446088] [10.1016/j.bmcl.2005.12.086]

Source

Source(1):

• Scientific Literature