Oxytocin, penicillamyl(1)-thr(4)-
Basic information
- CAS
78578-24-2- Standard SMILES
CC[C@H](C)C1NC(=O)[C@H](Cc2ccc(O)cc2)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
JEABNJWJOWZLGU-XUKXRIAVSA-N- Molecular formula
- C44H69N11O12S2
- Average molar mass
- 1,008.2 g/mol
- Monoisotopic mass
- 1,007.45685903
Overview
oxytocin antagonist
Names & identifiers
- Preferred name
- Oxytocin, penicillamyl(1)-thr(4)-
- IUPAC
- (2S)-1-[(4R,7S,10S,16S,19S)-19-amino-7-(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-10-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-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, penicillamyl(1)-Thr(4)-
- Molecular formula
- C44H69N11O12S2
- Molecular weight
- 1008.22
Names & synonyms
Oxytocin, penicillamyl(1)-thr(4)-1-PT-Oxytocin1-Penicillamyl-4-thr-oxytocin78578-24-2Oxytocin, penicillamyl(1)-threonine(4)-Oxytocin, 1-(3-mercapto-D-valine)-4-L-threonine-RefChem:169164SCHEMBL15512185[DeaminoPen1,Thr4]oxytocinOxytocin, 1-(3-mercapto-D-valine)-4-L-threonine- (9CI)2-Deamino-3,3-dimethyl-D-Cys(1)-L-Tyr-L-Ile-L-Thr-L-Asn-L-Cys(1)-L-Pro-L-Leu-Gly-NH2
Database identifiers
- CAS
78578-24-2- PubChem CID
- 196103
Properties
Computed structural properties
- XLogP
- -0.9
- Topological polar surface area
- 427 Ų
- Hydrogen bond donors
- 12
- Hydrogen bond acceptors
- 15
- Rotatable bonds
- 15
- Heavy atoms
- 69
- Formal charge
- 0
- Complexity
- 1,870
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Compound notes
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