(S)-2-{[(3S,8S)-3-[3-(3,4-Dichloro-benzyloxy)-phenyl]-7-(2,5-dimethyl-oxazole-4-carbonyl)-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]-amino}-3-[4-(2,3-dimethyl-pyridin-4-yloxy)-phenyl]-propionic acid
Grundinformationen
- Standard-SMILES
Cc1nc(C(=O)N2Cc3cc4c(cc3C[C@H]2C(=O)N[C@@H](Cc2ccc(Oc3ccnc(C)c3C)cc2)C(=O)O)OC[C@H](c2cccc(OCc3ccc(Cl)c(Cl)c3)c2)O4)c(C)o1- InChIKey
YPZVPYAQJACWAF-TYQMUXPXSA-N- Summenformel
- C47H42Cl2N4O9
- Durchschnittliche Molmasse
- 877,8 g/mol
Namen und Bezeichner
- Bevorzugter Name
- (S)-2-{[(3S,8S)-3-[3-(3,4-Dichloro-benzyloxy)-phenyl]-7-(2,5-dimethyl-oxazole-4-carbonyl)-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]-amino}-3-[4-(2,3-dimethyl-pyridin-4-yloxy)-phenyl]-propionic acid
- IUPAC
- (2S)-2-[[(3S,8S)-3-[3-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(2,5-dimethyl-1,3-oxazole-4-carbonyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-[(2,3-dimethyl-4-pyridinyl)oxy]phenyl]propanoic acid
Namen und Synonyme
SCHEMBL2018615YPZVPYAQJACWAF-TYQMUXPXSA-N(S)-2-{[(3S,8S)-3-[3-(3,4-Dichloro-benzyloxy)-phenyl]-7-(2,5-dimethyl-oxazole-4-carbonyl)-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]-amino}-3-[4-(2,3-dimethyl-pyridin-4-yloxy)-phenyl]-propionic acid
Datenbank-Bezeichner
- PubChem CID
- 58327457
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 8,6
- Polarare Oberfläche (TPSA)
- 163 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 11
- Frei drehbare Bindungen
- 12
- Schwere Atome
- 62
- Formalladung
- 0
- Komplexität
- 1.530
Zugehörige Reaktionen
3
Notizen zur Verbindung
Wird geladen…