Oxytocin, mephe(2)-
Basic information
- CAS
3714-57-6- Standard SMILES
CC[C@H](C)C1NC(=O)[C@H](Cc2ccc(C)cc2)NC(=O)[C@@H](N)CSSC[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](CCC(N)=O)NC1=O- InChIKey
PLYQQCAFJFDQET-MUPTULDRSA-N- Molecular formula
- C44H68N12O11S2
- Average molar mass
- 1,005.2 g/mol
- Monoisotopic mass
- 1,004.45719338
Overview
oxytocin agonist; RN given refers to (L)-isomer
Names & identifiers
- Preferred name
- Oxytocin, mephe(2)-
- IUPAC
- (2S)-1-[(4R,7S,10S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-methylphenyl)methyl]-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
Names & synonyms
Oxytocin, mephe(2)-2-Mephe-oxytocinOxytocin, 2-methylphenylalanine-3714-57-6RefChem:169157Oxytocin, 2-(4-methyl-L-phenylalanine)-SCHEMBL15512088
Database identifiers
- CAS
3714-57-6- PubChem CID
- 3082010
- DTXSID
DTXSID101365822
Properties
Computed structural properties
- XLogP
- -1.9
- Topological polar surface area
- 430 Ų
- Hydrogen bond donors
- 11
- Hydrogen bond acceptors
- 14
- Rotatable bonds
- 17
- Heavy atoms
- 69
- Formal charge
- 0
- Complexity
- 1,870
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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