Bis1

Ligand id: 9572

Name: Bis1

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 14
Hydrogen bond donors 3
Rotatable bonds 25
Topological polar surface area 214.4
Molecular weight 1007.42
XLogP 6.75
No. Lipinski's rules broken 3

Molecular properties generated using the CDK

Classification
Compound class Natural product or derivative
IUPAC Name
(2S)-1-[N-[[(4S)-2-[(2S)-1-(N-Pivaloyl-L-Ala-N-methyl-3-bromo-D-Tyr-)-4alpha-methylpyrrolidine-2alpha-yl]-2-thiazoline-4beta-yl]carbonyl]-D-Leu-N-methyl-L-Phe-]-2alpha-propanoylpyrrolidine
Synonyms
Tz‐BBA
Database Links
PubChem CID 101500806
Search Google for chemical match using the InChIKey ADHYVMBQQIBLSN-WQGIEDEVSA-N
Search Google for chemicals with the same backbone ADHYVMBQQIBLSN
Comments
Bis1 is a thiazole analogue of the marine cyanobacterium‐derived linear amide, bisebromoamide (BBA; PubChem CID 44520348) [1]. BBA is a nonribosomal peptide that is synthesised in cyanobacteria in a process involving nonribosomal peptide synthetase (NRPS) enzyme complexes.

The IUPAC condensed name for this peptide is pivaloyl-Ala-N(Me)D-Tyr(3-Br)-Unk-D-Leu-N(Me)Phe-Pro-Et.