Basic information
- Standard SMILES
CCCC(=O)N[C@H](CC(=O)O)C(=O)N[C@@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]2CC[C@@H](O)N(C2=O)[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C- InChIKey
YISRXUQQIVQAHS-ZCJMFZFASA-N- Molecular formula
- C48H68N10O13
- Average molar mass
- 993.1 g/mol
- Monoisotopic mass
- 992.49673226
Overview
YISRXUQQIVQAHS-ZCJMFZFASA-N has been reported in Nostoc edaphicum with data available.
Names & identifiers
- Preferred name
- Cyanopeptolin 992
- IUPAC
- (3R)-4-[[(2S,5S,8S,11S,12S,15S,18S,21R)-2-benzyl-8-[(2S)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-(butanoylamino)-4-oxobutanoic acid
Names & synonyms
Cyanopeptolin 992(3R)-4-(((2S,5S,8S,11S,12S,15S,18S,21R)-2-benzyl-8-((S)-sec-butyl)-15-(3-((diaminomethylene)amino)propyl)-21-hydroxy-5-(4-hydroxybenzyl)-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo(16.3.1)docosan-12-yl)amino)-3-butyramido-4-oxobutanoic acid(3R)-4-(((2S,5S,8S,11S,12S,15S,18S,21R)-2-benzyl-8-((S)-sec-butyl)-15-(3-((diaminomethylene)amino)propyl)-21-hydroxy-5-(4-hydroxybenzyl)-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl)amino)-3-butyramido-4-oxobutanoic acidRefChem:334887Micropeptin EI992, CP 992Cyanopeptolin CP992b
Database identifiers
- PubChem CID
- 155802438
- DTXSID
DTXSID601333797
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 355 Ų
- Hydrogen bond donors
- 10
- Hydrogen bond acceptors
- 14
- Rotatable bonds
- 17
- Heavy atoms
- 71
- Formal charge
- 0
- Complexity
- 1,900
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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