SCS-C001964
cyclo (L-Trp-D-Val)
Pathway: Alkaloids | Amino acids and Peptides
Superclass: Peptide alkaloids | Small peptides
Class: Dipeptides | Other indole diketopiperazine alkaloids
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.
Source Information
Kosakonia pseudosacchari SCSIO 43801
(Kosakonia)
Original source name: Kosakonia pseudosacchari SCSIO43801
Kingdom
Pseudomonadati
Phylum
Pseudomonadota
Class
Gammaproteobacteria
Order
Enterobacterales
Family
Enterobacteriaceae
Genus
Kosakonia
Species
Kosakonia pseudosacchari
South China Sea
DOI:
10.27806/d.cnki.gglyx.2025.000269
· CNKI Dissertation
Drug-likeness (Lipinski Ro5)
Molecular Weight
285.0 Da
Threshold ≤ 500
ALogP
1.35
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C16H19N3O2
Molecular Weight:
285.0000 Da
SMILES:
CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey:
WNWCQIPRIITCPM-KBPBESRZSA-N
InChI:
InChI=1S/C16H19N3O2/c1-9(2)14-16(21)18-13(15(20)19-14)7-10-8-17-12-6-4-3-5-11(10)12/h3-6,8-9,13-14,17H,7H2,1-2H3,(H,18,21)(H,19,20)/t13-,14-/m0/s1
Calculated Properties
ALogP:
1.350 lipophilicity
TPSA:
73.99 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
2
Rotatable Bonds:
3
Ring Count:
3
(2 aromatic)
Chiral Centers:
2
Fsp³:
0.3750 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001964
NPClassifier Pathway:
Alkaloids
Amino acids and Peptides
NPClassifier Superclass:
Peptide alkaloids
Small peptides
NPClassifier Class:
Dipeptides
Other indole diketopiperazine alkaloids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.