Anabaenopeptin 848
Basic information
- Standard SMILES
CCC(C)C1NC(=O)C(NC(=O)NC(CC(C)C)C(=O)O)CCCCNC(=O)C(Cc2ccccc2)NC(=O)C(CC(N)=O)N(C)C(=O)C(CCc2ccccc2)N(C)C1=O- InChIKey
CJKWSQVHLFUWJD-UHFFFAOYSA-N- Molecular formula
- C44H64N8O9
- Average molar mass
- 849 g/mol
- Monoisotopic mass
- 848.47962565
Overview
Anabaenopeptin 848 is a cyclic peptide.
Names & identifiers
- Preferred name
- Anabaenopeptin 848
- IUPAC
- 2-[[6-(2-amino-2-oxoethyl)-3-benzyl-12-butan-2-yl-7,10-dimethyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-4-methylpentanoic acid
Names & synonyms
Anabaenopeptin 8482-[[6-(2-amino-2-oxoethyl)-3-benzyl-12-butan-2-yl-7,10-dimethyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-4-methylpentanoic acid2-(((3-benzyl-12-(butan-2-yl)-2,5,14-trihydroxy-6-((C-hydroxycarbonimidoyl)methyl)-7,10-dimethyl-8,11-dioxo-9-(2-phenylethyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,13-trien-15-yl)-C-hydroxycarbonimidoyl)amino)-4-methylpentanoate2-((6-(2-amino-2-oxoethyl)-3-benzyl-12-butan-2-yl-7,10-dimethyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl)carbamoylamino)-4-methylpentanoic acid2-({[3-benzyl-12-(butan-2-yl)-2,5,14-trihydroxy-6-[(C-hydroxycarbonimidoyl)methyl]-7,10-dimethyl-8,11-dioxo-9-(2-phenylethyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,13-trien-15-yl]-C-hydroxycarbonimidoyl}amino)-4-methylpentanoateRefChem:1124282-(3-(6-(2-amino-2-oxoethyl)-3-benzyl-12-(sec-butyl)-7,10-dimethyl-2,5,8,11,14-pentaoxo-9-phenethyl-1,4,7,10,13-pentaazacyclononadecan-15-yl)ureido)-4-methylpentanoic acidCHEBI:221373DTXSID301046834
Database identifiers
- PubChem CID
- 146684809
- DTXSID
DTXSID301046834
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 249 Ų
- Hydrogen bond donors
- 7
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 14
- Heavy atoms
- 61
- Formal charge
- 0
- Complexity
- 1,500
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Compound notes
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