SCS-C003151

N 1-isobuty-N2-tridecylphthalamide

Pathway: Alkaloids Superclass: Peptide alkaloids Class: Simple amide alkaloids

Chemical Structure

Structure of N 1-isobuty-N2-tridecylphthalamide

Loading 3D structure...

3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

Download: SDF SMILES

Source Information

Haliclona sp. (sponge)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Haplosclerida Family Chalinidae Genus Haliclona Species NA

Hainan Island

DOI: 10.1007/s10600-018-2455-3 · Chemistry of Natural Compounds

Drug-likeness (Lipinski Ro5)

Molecular Weight

402.6 Da

Threshold ≤ 500

ALogP

6.11

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C25H42N2O2

Molecular Weight:

402.6230 Da

SMILES:

CCCCCCCCCCCCCNC(=O)c1ccccc1C(=O)NCC(C)C

InChIKey:

                        CSQZKNKNYLLIEO-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C25H42N2O2/c1-4-5-6-7-8-9-10-11-12-13-16-19-26-24(28)22-17-14-15-18-23(22)25(29)27-20-21(2)3/h14-15,17-18,21H,4-13,16,19-20H2,1-3H3,(H,26,28)(H,27,29)

Calculated Properties

ALogP:

6.113 lipophilicity

TPSA:

58.20 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.6800 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003151

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

Peptide alkaloids

NPClassifier Class:

Simple amide alkaloids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD31086

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds