(2S)-5-[[(2S,5S,11S,12S,15S,18S,21R)-5-benzyl-8-[(2S)-butan-2-yl]-15-(2-carboxyethyl)-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-2-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-[[(2S)-2-(butanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid
Basic information
- CAS
208040-78-2- Standard SMILES
CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)N[C@@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H]2CC[C@@H](O)N(C2=O)[C@@H](C(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)NC([C@@H](C)CC)C(=O)O[C@H]1C)C(=O)O- InChIKey
YCVYNQFZZBCUTC-CTMBNVNGSA-N- Molecular formula
- C53H74N8O16
- Average molar mass
- 1,079.2 g/mol
- Monoisotopic mass
- 1,078.5222783
Names & identifiers
- Preferred name
- (2S)-5-[[(2S,5S,11S,12S,15S,18S,21R)-5-benzyl-8-[(2S)-butan-2-yl]-15-(2-carboxyethyl)-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-2-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-[[(2S)-2-(butanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid
- IUPAC
- (2S)-5-[[(2S,5S,11S,12S,15S,18S,21R)-5-benzyl-8-[(2S)-butan-2-yl]-15-(2-carboxyethyl)-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-2-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-[[(2S)-2-(butanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid
Names & synonyms
micropeptin 88BDTXSID601099082208040-78-2
Database identifiers
- CAS
208040-78-2- PubChem CID
- 165366178
- DTXSID
DTXSID601099082- ChEMBL
CHEMBL269082
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 357 Ų
- Hydrogen bond donors
- 10
- Hydrogen bond acceptors
- 16
- Rotatable bonds
- 20
- Heavy atoms
- 77
- Formal charge
- 0
- Complexity
- 2,100
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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