Oxytocin, 1-penicillamyl-phe(2)-thr(4)-

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Basic information

CAS: 78578-27-5
Standard SMILES: CC[C@H](C)C1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](N)C(C)(C)SSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: HHNZNDIGAIUHON-QLLCCGCFSA-N
Molecular formula: C44H69N11O11S2
Average molar mass: 992.2 g/mol
Monoisotopic mass: 991.46194441

Overview

oxytocin antagonist

Names & identifiers

Preferred name: Oxytocin, 1-penicillamyl-phe(2)-thr(4)-
IUPAC: (2S)-1-[(4R,7S,10S,16S,19S)-19-amino-7-(2-amino-2-oxoethyl)-16-benzyl-13-[(2S)-butan-2-yl]-10-[(1R)-1-hydroxyethyl]-20,20-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
English name: oxytocin, 1-penicillamyl-Phe(2)-Thr(4)-
Molecular formula: C44H69N11O11S2
Molecular weight: 992.21576

Names & synonyms

1-Ppt-oxytocinOxytocin, 1-penicillamyl-phe(2)-thr(4)-78578-27-51-Penicillamyl-2-phe-4-thr-oxytocinOxytocin, 1-penicillamyl-phenylalanyl(2)-threonine(4)-Oxytocin, 1-(3-mercapto-D-valine)-2-L-phenylalanine-4-L-threonine-RefChem:169129SCHEMBL15511287

Database identifiers

CAS: 78578-27-5
PubChem CID: 196104

Properties

Computed structural properties

XLogP: -0.5
Topological polar surface area: 407 Å²
Hydrogen bond donors: 11
Hydrogen bond acceptors: 14
Rotatable bonds: 15
Heavy atoms: 68
Formal charge: 0
Complexity: 1,840

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Compound notes

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