Basic information
- Standard SMILES
COc1cc2c(cc1Br)C(C(=O)O)N(C(=O)C(=O)N(CCCOCC#Cc1cncs1)C(C)(C)C)CC2- InChIKey
CHYUEABEFZGISE-UHFFFAOYSA-N- Molecular formula
- C26H30BrN3O6S
- Average molar mass
- 592.5 g/mol
Names & identifiers
- Preferred name
- 7-Bromo-2-(2-(tert-butyl(3-(3-(thiazol-5-yl)prop-2-ynyloxy)propyl)amino)-2-oxoacetyl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
- IUPAC
- 7-bromo-2-[2-[tert-butyl-[3-[3-(1,3-thiazol-5-yl)prop-2-ynoxy]propyl]amino]-2-oxoacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
Names & synonyms
SCHEMBL1143177CHYUEABEFZGISE-UHFFFAOYSA-N7-bromo-2-(2-(tert-butyl(3-(3-(thiazol-5-yl)prop-2-ynyloxy)propyl)amino)-2-oxoacetyl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
Database identifiers
- PubChem CID
- 58124792
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 138 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 9
- Heavy atoms
- 37
- Formal charge
- 0
- Complexity
- 900
Related reactions
3 records
Compound notes
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