2,3-dipalmitamidopropanoic acid

ID: ALA4594131

PubChem CID: 11028269

Max Phase: Preclinical

Molecular Formula: C35H68N2O4

Molecular Weight: 580.94

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCCCC(=O)NCC(NC(=O)CCCCCCCCCCCCCCC)C(=O)O

Standard InChI:  InChI=1S/C35H68N2O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(38)36-31-32(35(40)41)37-34(39)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h32H,3-31H2,1-2H3,(H,36,38)(H,37,39)(H,40,41)

Standard InChI Key:  YWKZJFCZTWODLK-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4594131

   2,3-Bis(hexadecanoylamino)propanoic acid

Molecule Features

Natural Product: No

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: 580.94

Molecular Weight (Monoisotopic): 580.5179

AlogP: 9.63

#Rotatable Bonds: 32

Polar Surface Area: 95.50

Molecular Species: ACID

HBA: 3

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.98

CX Basic pKa: ┄

CX LogP: 10.87

CX LogD: 7.69

Aromatic Rings: ┄

Heavy Atoms: 41

QED Weighted: 0.07

Np Likeness Score: 0.01

References

1. Stachurski O, Neubauer D, Małuch I, Wyrzykowski D, Bauer M, Bartoszewska S, Kamysz W, Sikorska E..  (2019)  Effect of self-assembly on antimicrobial activity of double-chain short cationic lipopeptides.,  27  (23): [PMID:31668583] [10.1016/j.bmc.2019.115129]

Source

Source(1):

• Scientific Literature