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Chemical structure of Certepetide

GC68856

Certepetide

Also known as 2-[(6S,9S,15S,18R,23R,26S,29S)-18-acetamido-6-(4-aminobutyl)-23-carbamoyl-26-(carboxymethyl)-15-[3-(diaminomethylideneamino)propyl]-2,5,8,11,14,17,25,28-octaoxo-20,21-dithia-1,4,7,10,13,16,24,27-octazabicyclo[27.3.0]dotriacontan-9-yl]acetic acid

Certepetide (CEND-1) is a novel tumor-targeting internalized arginine-glycine bifunctional cyclic peptide (a·k·a· iRGD), which is being developed for the treatment of solid tumors

ChemicalCAS2580154-02-3MW989.09FormulaC37H60N14O14S2
CAS number
2580154-02-3
Molecular weight
989.09
Formula
C37H60N14O14S2
InChIKey
YPHPUVJQSYACEN-HUVRVWIJSA-N
Catalogue number
GC68856
Brand
GLPBIO
Computed properties PubChem CID 164886680 · XLogP -9.4 · TPSA 512 Ų · H-bond donors 14
XLogP
-9.4
TPSA
512 Ų
H-bond donors
14
H-bond acceptors
18
Rotatable bonds
14
Heavy atoms
67

SMILES CC(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC1=O)CCCN=C(N)N)CC(=O)O)CCCCN)CC(=O)O)C(=O)N

Computed descriptors from PubChem (CID 164886680), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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