(S)-2-({(3S,8S)-7-(2,5-Dimethyl-oxazole-4-carbonyl)-3-[4-(4-trifluoromethyl-cyclohexylmethoxy)-phenyl]-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl}-amino)-3-[4-(2,3-dimethyl-pyridin-4-yl)-phenyl]-propionic acid
Grundinformationen
- Standard-SMILES
Cc1nc(C(=O)N2Cc3cc4c(cc3C[C@H]2C(=O)N[C@@H](Cc2ccc(-c3ccnc(C)c3C)cc2)C(=O)O)OC[C@H](c2ccc(OCC3CCC(C(F)(F)F)CC3)cc2)O4)c(C)o1- InChIKey
SMCXOOICFFLLPU-NNXAUVBWSA-N- Summenformel
- C48H49F3N4O8
- Durchschnittliche Molmasse
- 866,9 g/mol
Namen und Bezeichner
- Bevorzugter Name
- (S)-2-({(3S,8S)-7-(2,5-Dimethyl-oxazole-4-carbonyl)-3-[4-(4-trifluoromethyl-cyclohexylmethoxy)-phenyl]-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl}-amino)-3-[4-(2,3-dimethyl-pyridin-4-yl)-phenyl]-propionic acid
- IUPAC
- (2S)-2-[[(3S,8S)-7-(2,5-dimethyl-1,3-oxazole-4-carbonyl)-3-[4-[[4-(trifluoromethyl)cyclohexyl]methoxy]phenyl]-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
Namen und Synonyme
(S)-2-({(3S,8S)-7-(2,5-Dimethyl-oxazole-4-carbonyl)-3-[4-(4-trifluoromethyl-cyclohexylmethoxy)-phenyl]-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl}-amino)-3-[4-(2,3-dimethyl-pyridin-4-yl)-phenyl]-propionic acidSCHEMBL2020847CHEMBL3917938BDBM190047US9175003, 225
Datenbank-Bezeichner
- PubChem CID
- 58327304
- ChEMBL
CHEMBL3917938
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 8,8
- Polarare Oberfläche (TPSA)
- 153 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 13
- Frei drehbare Bindungen
- 11
- Schwere Atome
- 63
- Formalladung
- 0
- Komplexität
- 1.550
Zugehörige Reaktionen
3
Notizen zur Verbindung
Wird geladen…