SCS-C006460
methyl 3-(4-bromo-2-methoxy-5-oxo-1H,2H-pyrrole-2-carboxamido)propanoate
Pathway: Amino acids and Peptides
Superclass: Small peptides
Class: Dipeptides
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.
Source Information
Stylissa massa
(NA)
Kingdom
Metazoa
Phylum
Porifera
Class
Demospongiae
Order
Axinellida
Family
Axinellidae
Genus
Stylissa
Species
Stylissa massa
South China Sea
DOI:
10.3390/md20070454
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
321.1 Da
Threshold ≤ 500
ALogP
-0.58
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C10H13BrN2O5
Molecular Weight:
321.1270 Da
SMILES:
COC(=O)CCNC(=O)C1(OC)C=C(Br)C(=O)N1
InChIKey:
DSRDPAMSPBBTGF-UHFFFAOYSA-N
InChI:
InChI=1S/C10H13BrN2O5/c1-17-7(14)3-4-12-9(16)10(18-2)5-6(11)8(15)13-10/h5H,3-4H2,1-2H3,(H,12,16)(H,13,15)
Calculated Properties
ALogP:
-0.583 lipophilicity
TPSA:
93.73 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
5
Rotatable Bonds:
5
Ring Count:
1
(0 aromatic)
Chiral Centers:
1
Fsp³:
0.5000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006460
NPClassifier Pathway:
Amino acids and Peptides
NPClassifier Superclass:
Small peptides
NPClassifier Class:
Dipeptides
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.