Basic information
- Standard SMILES
CC(C)(C)OC(=O)N1CCc2cc(C(=O)Nc3nc4c(C(=O)O)cccc4[nH]3)ccc2C1- InChIKey
CGXRSHSTYGEDOM-UHFFFAOYSA-N- Molecular formula
- C23H24N4O5
- Average molar mass
- 436.5 g/mol
Names & identifiers
- Preferred name
- 6-(4-Carboxy-1H-benzoimidazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid tert-butyl ester
- IUPAC
- 2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-1H-benzimidazole-4-carboxylic acid
Names & synonyms
SCHEMBL1201998CGXRSHSTYGEDOM-UHFFFAOYSA-N6-(4-Carboxy-1H-benzoimidazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid tert-butyl ester
Database identifiers
- PubChem CID
- 66940378
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 125 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 738
Related reactions
4 records
Compound notes
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