Basic information
- Standard SMILES
CCCCN(CCCC)C(=O)c1cn(CCc2ccccc2)c(-c2ccc(C(=O)O)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1- InChIKey
IBGRVCHFMYNWIW-HKBQPEDESA-N- Molecular formula
- C38H44N4O5
- Average molar mass
- 636.8 g/mol
Names & identifiers
- Preferred name
- 4-(4-(Dibutylcarbamoyl)-1-phenethyl-1H-imidazol-2-yl)-3-((S)-3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)benzoic acid
- IUPAC
- 4-[4-(dibutylcarbamoyl)-1-(2-phenylethyl)imidazol-2-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzoic acid
Names & synonyms
SCHEMBL14149670IBGRVCHFMYNWIW-HKBQPEDESA-N4-(4-(Dibutylcarbamoyl)-1-phenethyl-1H-imidazol-2-yl)-3-((S)-3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)benzoic acid
Database identifiers
- PubChem CID
- 71086333
Properties
Computed structural properties
- XLogP
- 5.8
- Topological polar surface area
- 116 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 14
- Heavy atoms
- 47
- Formal charge
- 0
- Complexity
- 1,010
Related reactions
1 records
Compound notes
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