1-Deamino-2-Trp-4-Val-8-Orn-OT

HCID 196307

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Basic information

CAS: 92407-79-9
Standard SMILES: CC[C@H](C)C1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC1=O
InChIKey: LZOGMSOALRSJND-DLRRGPDFSA-N
Molecular formula: C44H66N12O10S2
Average molar mass: 987.2 g/mol
Monoisotopic mass: 986.4466287

Overview

oxytocin inhibitor

Names & identifiers

Preferred name: 1-Deamino-2-Trp-4-Val-8-Orn-OT
IUPAC: (2S)-N-[(2S)-5-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopentan-2-yl]-1-[(4R,7S,10S,16R)-7-(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-16-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide
English name: 1-deamino-2-Trp-4-Val-8-Orn-OT
Molecular formula: C44H66N12O10S2
Molecular weight: 987.21

Names & synonyms

Cav-2591-Deamino-2-trp-4-val-8-orn-OT1-Deamino-2-trp-4-val-8-orn-oxytocinOxytocin, 1-desamino-trp(2)-val(4)-orn(8)-92407-79-9Oxytocin, 1-desamino-tryptophyl(2)-valyl(4)-ornithine(8)-RefChem:75535Cav 259SCHEMBL15512069Oxytocin, 1-(3-mercaptopropanoic acid)-2-D-tryptophan-4-L-valine-8-L-ornithine- (9CI)

Database identifiers

CAS: 92407-79-9
PubChem CID: 196307

Properties

Computed structural properties

XLogP: -1.1
Topological polar surface area: 403 Å²
Hydrogen bond donors: 11
Hydrogen bond acceptors: 13
Rotatable bonds: 16
Heavy atoms: 68
Formal charge: 0
Complexity: 1,830

Physicochemical properties

Boiling point: 1485.9 · 1485.9±65.0 °C(Predicted)
Density: 1.26 · 1.260±0.06 g/cm3(Predicted)
pka: 12.85 · 12.85±0.70(Predicted)

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