Basic information
- CAS
1952315-39-7- Standard SMILES
CCC(C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O- InChIKey
WQVJHHACXVLGBL-NARAKGNPSA-N- Molecular formula
- C56H98N16O13
- Average molar mass
- 1,203.5 g/mol
- Monoisotopic mass
- 1,202.74992724
Overview
CID 9833652 has been reported in Streptomyces and Paenibacillus polymyxa with data available.
Names & identifiers
- Preferred name
- Polymyxin Impurity 4
- IUPAC
- N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-6-methyloctanamide
Names & synonyms
Polymyxin Impurity 4CHEMBL373756SCHEMBL19532503N-((S)-4-amino-1-(((2S,3R)-1-(((S)-4-amino-1-oxo-1-(((3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-((R)-1-hydroxyethyl)-12-isobutyl-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl)amino)butan-2-yl)amino)-3-hydroxy-1-oxobutan-2-yl)amino)-1-oxobutan-2-yl)-6-methyloctanamide
Database identifiers
- CAS
1952315-39-7- PubChem CID
- 9833652
- ChEMBL
CHEMBL373756
Properties
Computed structural properties
- XLogP
- -2.5
- Topological polar surface area
- 491 Ų
- Hydrogen bond donors
- 18
- Hydrogen bond acceptors
- 18
- Rotatable bonds
- 29
- Heavy atoms
- 85
- Formal charge
- 0
- Complexity
- 2,150
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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