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Chemical structure of Oxytocin parallel dimer

GC69644

Oxytocin parallel dimer

Also known as (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(4R,7S,10S,13S,16S,19R,24R,27S,30S,33S,36S,39R)-19,24-diamino-7,36-bis(2-amino-2-oxoethyl)-39-[(2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-10,33-bis(3-amino-3-oxopropyl)-13,30-bis[(2S)-butan-2-yl]-16,27-bis[(4-hydroxyphenyl)methyl]-6,9,12,15,18,25,28,31,34,37-decaoxo-1,2,21,22-tetrathia-5,8,11,14,17,26,29,32,35,38-decazacyclotetracontane-4-carbonyl]pyrrolidine-2-carboxamide

Oxytocin parallel dimer is a disulfide-linked homodimer· Oxytocin dimer has oxytocin and vasopressin-like activity, and its toxicity is lower than that of oxytocin

ChemicalCAS19645-28-4MW2014.37FormulaC86H132N24O24S4
CAS number
19645-28-4
Molecular weight
2014.37
Formula
C86H132N24O24S4
Solubility
DMSO ： 25 mg/mL (12·41 mM; Need ultrasonic)
InChIKey
QJTGOPRBCPCYLF-AQFNFDSMSA-N
Catalogue number
GC69644
Brand
GLPBIO
Computed properties PubChem CID 162678835 · XLogP -5.1 · TPSA 900 Ų · H-bond donors 24
XLogP
-5.1
TPSA
900 Ų
H-bond donors
24
H-bond acceptors
30
Rotatable bonds
34
Heavy atoms
138

SMILES CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N1)CC2=CC=C(C=C2)O)N)N)CC3=CC=C(C=C3)O)[C@@H](C)CC)CCC(=O)N)CC(=O)N)C(=O)N4CCC[C@H]4C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N)C(=O)N5CCC[C@H]5C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N

Computed descriptors from PubChem (CID 162678835), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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