Basic information
- Standard SMILES
Cc1nccc(-c2ccc(C[C@H](NC(=O)[C@@H]3Cc4cc5c(cc4CN3C(=O)OC(C)C)O[C@@H](c3ccc(OCc4ccc(Cl)c(Cl)c4)cc3)CO5)C(=O)O)cc2)c1C- InChIKey
SDUUFTMZNRKUJO-VQRUSENYSA-N- Molecular formula
- C45H43Cl2N3O8
- Average molar mass
- 824.7 g/mol
Names & identifiers
- Preferred name
- (3S,8S)-8-{(S)-1-Carboxy-2-[4-(2,3-dimethyl-pyridin-4-yl)-phenyl]-ethylcarbamoyl}-3-[4-(3,4-dichloro-benzyloxy)-phenyl]-2,3,8,9-tetrahydro-6H-[1,4]dioxino[2,3-g]isoquinoline-7-carboxylic acid isopropyl ester
- IUPAC
- (2S)-2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-propan-2-yloxycarbonyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid
Names & synonyms
SCHEMBL540451CHEMBL3945619SDUUFTMZNRKUJO-VQRUSENYSA-NBDBM190086US9175003, 293(3S,8S)-8-{(S)-1-Carboxy-2-[4-(2,3-dimethyl-pyridin-4-yl)-phenyl]-ethylcarbamoyl}-3-[4-(3,4-dichloro-benzyloxy)-phenyl]-2,3,8,9-tetrahydro-6H-[1,4]dioxino[2,3-g]isoquinoline-7-carboxylic acid isopropyl ester
Database identifiers
- PubChem CID
- 58327409
- ChEMBL
CHEMBL3945619
Properties
Computed structural properties
- XLogP
- 8.7
- Topological polar surface area
- 137 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 12
- Heavy atoms
- 58
- Formal charge
- 0
- Complexity
- 1,380
Related reactions
3 records
Compound notes
Loading…