SCS-C004385
cyclo-(Leu-Pro-Ile-Pro)
Pathway: Amino acids and Peptides
Superclass: Oligopeptides
Class: Cyclic peptides
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
Bacillus amyloliquefaciens
(NA)
Kingdom
Bacillati
Phylum
Bacillota
Class
Bacilli
Order
Caryophanales
Family
Bacillaceae
Genus
Bacillus
Species
Bacillus amyloliquefaciens
South China Sea
DOI:
10.1038/ja.2014.27
· The Journal of Antibiotics
Drug-likeness (Lipinski Ro5)
Molecular Weight
420.6 Da
Threshold ≤ 500
ALogP
1.04
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C22H36N4O4
Molecular Weight:
420.5540 Da
SMILES:
CCC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C1=O
InChIKey:
RZIIIIQWCVBQRA-HZQHLLASSA-N
InChI:
InChI=1S/C22H36N4O4/c1-5-14(4)18-22(30)26-11-7-8-16(26)19(27)23-15(12-13(2)3)21(29)25-10-6-9-17(25)20(28)24-18/h13-18H,5-12H2,1-4H3,(H,23,27)(H,24,28)/t14?,15-,16-,17-,18-/m0/s1
Calculated Properties
ALogP:
1.044 lipophilicity
TPSA:
98.82 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
4
Rotatable Bonds:
4
Ring Count:
3
(0 aromatic)
Chiral Centers:
5
Fsp³:
0.8182 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004385
NPClassifier Pathway:
Amino acids and Peptides
NPClassifier Superclass:
Oligopeptides
NPClassifier Class:
Cyclic peptides
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.