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Chemical structure of (D-Arg?)-Inotocin

GA24032

(D-Arg?)-Inotocin

Also known as (2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-10-[(1R)-1-hydroxyethyl]-16-(2-methylpropyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide

Analog of the insect neuropeptide inotocin acting as human vasopressin V1a-receptor antagonist

ChemicalCAS745816-74-4MW973.18
CAS number
745816-74-4
Molecular weight
973.18
Formula
—
InChIKey
SIYJZPZEWJFZRZ-YEDNXIKFSA-N
Catalogue number
GA24032
Brand
GLPBIO
Computed properties PubChem CID 168432158 · XLogP -3.9 · TPSA 471 Ų · H-bond donors 13
XLogP
-3.9
TPSA
471 Ų
H-bond donors
13
H-bond acceptors
15
Rotatable bonds
17
Heavy atoms
66

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)N1)CC(C)C)N)C(=O)N2CCC[C@H]2C(=O)N[C@H](CCCN=C(N)N)C(=O)NCC(=O)N)CC(=O)N)[C@@H](C)O

Computed descriptors from PubChem (CID 168432158), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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