SCS-C003618

obtucarbamate C

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

Chemical Structure

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

Melithaea squamata (NA)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Melithaeidae Genus Melithaea Species Melithaea squamata

Sanya

DOI: 10.3762/bjoc.8.18 · Beilstein Journal of Organic Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

386.4 Da

Threshold ≤ 500

ALogP

4.30

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C19H22N4O5

Molecular Weight:

386.4080 Da

SMILES:

COC(=O)Nc1cc(NC(=O)Nc2cccc(NC(=O)OC)c2C)ccc1C

InChIKey:

                        NEOUSTIQEZVXQA-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C19H22N4O5/c1-11-8-9-13(10-16(11)23-19(26)28-4)20-17(24)21-14-6-5-7-15(12(14)2)22-18(25)27-3/h5-10H,1-4H3,(H,22,25)(H,23,26)(H2,20,21,24)

Calculated Properties

ALogP:

4.304 lipophilicity

TPSA:

117.79 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (2 aromatic)

Chiral Centers:

Fsp³:

0.2105 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003618

NPClassifier Pathway:

Amino acids and Peptides

NPClassifier Superclass:

Small peptides

NPClassifier Class:

Aminoacids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD22804

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds