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Chemical structure of Oxytocin antiparallel dimer

GC69642

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

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

ChemicalCAS20054-93-7MW2014.37FormulaC86H132N24O24S4
CAS number
20054-93-7
Molecular weight
2014.37
Formula
C86H132N24O24S4
InChIKey
SBLVMJOXVMBHCL-AQFNFDSMSA-N
Catalogue number
GC69642
Brand
GLPBIO
Computed properties PubChem CID 162678830 · 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](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N1)CC2=CC=C(C=C2)O)N)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N)[C@@H](C)CC)CC4=CC=C(C=C4)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 162678830), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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