Basic information
- Standard SMILES
CCCCN(CCCC)C(=O)c1cn(CCc2ccccc2)c(-c2ccc(C(=O)OC)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1- InChIKey
JIPKYJKLXNZHLR-YTTGMZPUSA-N- Molecular formula
- C39H46N4O5
- Average molar mass
- 650.8 g/mol
- Monoisotopic mass
- 650.34682058
Names & identifiers
- Preferred name
- Methyl 4-(4-(dibutylcarbamoyl)-1-phenethyl-1H-imidazol-2-yl)-3-((S)-3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)benzoate
- IUPAC
- methyl 4-[4-(dibutylcarbamoyl)-1-(2-phenylethyl)imidazol-2-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzoate
Names & synonyms
SCHEMBL14150001JIPKYJKLXNZHLR-YTTGMZPUSA-NMethyl 4-(4-(dibutylcarbamoyl)-1-phenethyl-1H-imidazol-2-yl)-3-((S)-3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)benzoate
Database identifiers
- PubChem CID
- 71086503
Properties
Computed structural properties
- XLogP
- 6.1
- Topological polar surface area
- 105 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 15
- Heavy atoms
- 48
- Formal charge
- 0
- Complexity
- 1,030
Related reactions
2 records
Compound notes
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