Basic information
- Standard SMILES
CC[C@@H](C)[C@@H]1NC(=O)[C@H](CCSC)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC[S@@+](C)[O-])NC1=O- InChIKey
ONNCOKAPXBQCMA-OYTBRFEDSA-N- Molecular formula
- C55H73N9O9S2
- Average molar mass
- 1,068.4 g/mol
- Monoisotopic mass
- 1,067.49726692
Names & identifiers
- Preferred name
- cyclo[Met-aIle-Met(R-O)-Pro-Phe-Phe-Trp-Val]
- IUPAC
- (3S,6S,9S,12S,15S,18S,21S,24S)-18,21-dibenzyl-6-[(2R)-butan-2-yl]-15-(1H-indol-3-ylmethyl)-9-(2-methylsulfanylethyl)-3-[2-[(R)-methylsulfinyl]ethyl]-12-propan-2-yl-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosane-2,5,8,11,14,17,20,23-octone
Properties
Computed structural properties
- XLogP
- 5.2
- Topological polar surface area
- 301 Ų
- Hydrogen bond donors
- 8
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 15
- Heavy atoms
- 75
- Formal charge
- 0
- Complexity
- 1,980
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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