Basic information
- Standard SMILES
CC[C@@H](c1ccccc1)N1Cc2cc3c(cc2C[C@H]1C(=O)N[C@@H](Cc1ccc(-c2ccc(OC)cc2)cc1)C(=O)O)OC[C@H](c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)O3- InChIKey
AHCKDFUARNCUGO-ZTAAISNPSA-N- Molecular formula
- C50H46Cl2N2O7
- Average molar mass
- 857.8 g/mol
Names & identifiers
- Preferred name
- (S)-2-{[(3S,8S)-3-[4-(3,4-Dichloro-benzyloxy)-phenyl]-7-((S)-1-phenyl-propyl)-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]-amino}-3-(4'-methoxy-biphenyl-4-yl)-propionic acid
- IUPAC
- (2S)-2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(1S)-1-phenylpropyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(4-methoxyphenyl)phenyl]propanoic acid
Names & synonyms
SCHEMBL539901AHCKDFUARNCUGO-ZTAAISNPSA-N(S)-2-{[(3S,8S)-3-[4-(3,4-Dichloro-benzyloxy)-phenyl]-7-((S)-1-phenyl-propyl)-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]-amino}-3-(4'-methoxy-biphenyl-4-yl)-propionic acid
Database identifiers
- PubChem CID
- 58327484
Properties
Computed structural properties
- XLogP
- 8.5
- Topological polar surface area
- 107 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 14
- Heavy atoms
- 61
- Formal charge
- 0
- Complexity
- 1,380
Related reactions
3 records
Compound notes
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