A CDFT-Based Computational Peptidology (CDFT-CP) Study of the Chemical Reactivity and Bioactivity of the Marine-Derived Alternaramide Cyclopentadepsipeptide

Table 1

Names, identifiers, and basic properties of the studied molecular system.

Property	Value
Common name	Alternaramide
PubChem CID	44605719
Molar mass	588.705 g/mol
Exact mass	588.294785024 Da
Formula
Composition	C (67.33%), H (6.85%), N (9.52%), O (16.31%)
IUPAC name	(3R,6S,12R,15S,18S)-3,12-Dibenzyl-15-(propan-2-yl)-16-oxa-
	1,4,10,13-Tetraazatricyclo[16.3.0.]henicosane-2,5,11,14,
	17-Pentone
SMILES	CC(C)[C@@H]1OC(=O)[C@@H]2CCCN2C(=O)[C@@H]
	(CC2=CC=CC=C2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]
	(CC2=CC=CC=C2)NC1=O
InChIKey	IZCWSRIIMBIBGB-MASCHLQQSA-N