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Basic information
- Standard SMILES
O=C(N[C@@H](Cc1ccc(O)cc1)C(=O)O)c1ccc2c(c1)nc(-c1ccoc1)n2C1CCCCC1- InChIKey
TXKNTECYPPKEIK-QHCPKHFHSA-N- Molecular formula
- C27H27N3O5
- Average molar mass
- 473.5 g/mol
Names & identifiers
- Preferred name
- (2S)-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
- IUPAC
- (2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
Names & synonyms
CHEMBL174225L-Tyrosine, N-[[1-cyclohexyl-2-(3-furanyl)-1H-benzimidazol-5-yl]carbonyl]-(2S)-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid(S)-2-([1-(1-Cyclohexyl-2-furan-3-yl-1H-benzoimidazol-5-yl)methanoyl]amino}-3-(4-hydroxyphenyl)propionic Acid(s)-2-{[1-(1-cyclohexyl-2-furan-3-yl-1h-benzoimidazol-5-yl)methanoyl]amino}-3-(4-hydroxyphenyl)propionic acidSCHEMBL5107959TXKNTECYPPKEIK-QHCPKHFHSA-NBDBM50142064(S)-2-[(1-cyclohexyl-2-furan-3-yl-1H-benzimidazole-5-carbonyl)amino]-3-(4-hydroxyphenyl)propionic acid(S)-2-[(1-Cyclohexyl-2-furan-3-yl-1H-benzoimidazole-5-carbonyl)-amino]-3-(4-hydroxy-phenyl)-propionic acid(S)2-([1-(1-Cyclohexyl-2-furan-3-yl-1H-benzoimidazol-5-yl)methanoyl]amino)-3-(4-hydroxyphenyl)propionic acid
Database identifiers
- PubChem CID
- 490759
- ChEMBL
CHEMBL174225
Properties
Computed structural propertiesFilling in
- XLogP
- 4.4
- Topological polar surface area
- 118 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 7
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 736
Related reactions
3 records
Compound notes
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