SCS-C001419

3

Pathway: Amino acids and Peptides Superclass: Small peptides Class: Dipeptides

Chemical Structure

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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

Arenibacter nanhaiticus NH36AT (NA)

Kingdom Pseudomonadati Phylum Bacteroidota Class Flavobacteriia Order Flavobacteriales Family Flavobacteriaceae Genus Arenibacter Species Arenibacter nanhaiticus

South China Sea · -36m · 19.7462°N,111.1032°E

DOI: 10.1038/ja.2013.65 · The Journal of Antibiotics

Drug-likeness (Lipinski Ro5)

Molecular Weight

345.2 Da

Threshold ≤ 500

ALogP

1.15

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C19H27N3O3

Molecular Weight:

345.2053 Da

SMILES:

CC(C)CC1NC(=O)C(CCC(=O)NCCc2ccccc2)NC1=O

InChIKey:

                        HENGXXJBCZKGME-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C19H27N3O3/c1-13(2)12-16-19(25)21-15(18(24)22-16)8-9-17(23)20-11-10-14-6-4-3-5-7-14/h3-7,13,15-16H,8-12H2,1-2H3,(H,20,23)(H,21,25)(H,22,24)

Calculated Properties

ALogP:

1.155 lipophilicity

TPSA:

87.30 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.5263 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001419

NPClassifier Pathway:

Amino acids and Peptides

NPClassifier Superclass:

Small peptides

NPClassifier Class:

Dipeptides

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

Activity values are displayed only when a quantitative or clearly reported result is available. Tested organisms, cell lines and molecular targets are shown under Target / model.

Activity	Assay	Target / model	Result	Reference
Antibacterial	—	Staphylococcus aureus,Bacillus subtilis	>1.00 mg/mL	10.1038/ja.2013.65 The Journal of Antibiotics

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