Basic information
- Standard SMILES
CCCCCC(=O)NC(CCC(=O)O)C(=O)NC1C(=O)NC(CCCCNC)C(=O)NC2CCC(O)N(C2=O)C(Cc2ccccc2)C(=O)N(C)C(Cc2ccc(O)c(Cl)c2)C(=O)NC(C(C)CC)C(=O)OC1C- InChIKey
JFINGSIZSSFSIN-UHFFFAOYSA-N- Molecular formula
- C52H75ClN8O13
- Average molar mass
- 1,055.6 g/mol
- Monoisotopic mass
- 1,054.5142122
Names & identifiers
- Preferred name
- Cyanopeptolin 1054 MB2
- IUPAC
- 5-[[2-benzyl-8-butan-2-yl-5-[(3-chloro-4-hydroxyphenyl)methyl]-21-hydroxy-4,11-dimethyl-15-[4-(methylamino)butyl]-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-(hexanoylamino)-5-oxopentanoic acid
Names & synonyms
Cyanopeptolin 1054 MB2DTXSID601334064C9607N-{2-Benzyl-8-(butan-2-yl)-5-[(3-chloro-4-hydroxyphenyl)methyl]-21-hydroxy-4,11-dimethyl-15-[4-(methylamino)butyl]-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl}-N~2~-hexanoyl-alpha-glutamine
Database identifiers
- PubChem CID
- 155802445
- DTXSID
DTXSID601334064
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 302 Ų
- Hydrogen bond donors
- 9
- Hydrogen bond acceptors
- 14
- Rotatable bonds
- 21
- Heavy atoms
- 74
- Formal charge
- 0
- Complexity
- 1,910
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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