Metabolite Dehydro-aripiprazole unnamed glutathione conjugate metabolite 1
- Name
- Dehydro-aripiprazole unnamed glutathione conjugate metabolite 1
- Description
- Not Available
- Structure
Structure for Dehydro-aripiprazole unnamed glutathione conjugate metabolite 1
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 751.68
Monoisotopic: 750.2005388 - Chemical Formula
- C33H40Cl2N6O8S
- InChI Key
- XRPAAEPAHJOBAD-ZCYQVOJMSA-N
- InChI
- InChI=1S/C33H40Cl2N6O8S/c34-22-4-3-5-26(31(22)35)41-13-11-40(12-14-41)10-1-2-15-49-20-6-7-21-24(16-20)38-29(43)17-27(21)50-19-25(32(46)37-18-30(44)45)39-28(42)9-8-23(36)33(47)48/h3-7,16-17,23,25H,1-2,8-15,18-19,36H2,(H,37,46)(H,38,43)(H,39,42)(H,44,45)(H,47,48)/t23-,25-/m0/s1
- IUPAC Name
- (2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(7-{4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy}-2-oxo-1,2-dihydroquinolin-4-yl)sulfanyl]ethyl]carbamoyl}butanoic acid
- SMILES
- N[C@@H](CCC(=O)N[C@@H](CSC1=CC(=O)NC2=C1C=CC(OCCCCN1CCN(CC1)C1=C(Cl)C(Cl)=CC=C1)=C2)C(=O)NCC(O)=O)C(O)=O
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 246.45337 predictedDeepCCS 1.0 (2019) [M+H]+ 248.34877 predictedDeepCCS 1.0 (2019) [M+Na]+ 254.16963 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.00964 mg/mL ALOGPS logP 0.74 ALOGPS logP -3.2 Chemaxon logS -4.9 ALOGPS pKa (Strongest Acidic) 1.8 Chemaxon pKa (Strongest Basic) 9.32 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 11 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 203.63 Å2 Chemaxon Rotatable Bond Count 18 Chemaxon Refractivity 192.97 m3·mol-1 Chemaxon Polarizability 77.7 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon