Metabolite Aripiprazole unnamed metabolite 2
- Name
- Aripiprazole unnamed metabolite 2
- Description
- Not Available
- Structure
Structure for Aripiprazole unnamed metabolite 2
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 769.69
Monoisotopic: 768.2111035 - Chemical Formula
- C33H42Cl2N6O9S
- InChI Key
- KOHKUWSLAJZFFM-GMAHTHKFSA-N
- InChI
- InChI=1S/C33H42Cl2N6O9S/c34-29-24(41-12-10-40(11-13-41)9-1-2-14-50-20-5-3-19-4-7-26(42)38-22(19)15-20)16-25(31(46)30(29)35)51-18-23(32(47)37-17-28(44)45)39-27(43)8-6-21(36)33(48)49/h3,5,15-16,21,23,46H,1-2,4,6-14,17-18,36H2,(H,37,47)(H,38,42)(H,39,43)(H,44,45)(H,48,49)/t21-,23-/m0/s1
- IUPAC Name
- (2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-{[3,4-dichloro-2-hydroxy-5-(4-{4-[(2-oxo-1,2,3,4-tetrahydroquinolin-7-yl)oxy]butyl}piperazin-1-yl)phenyl]sulfanyl}ethyl]carbamoyl}butanoic acid
- SMILES
- N[C@@H](CCC(=O)N[C@@H](CSC1=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C(Cl)C(Cl)=C1O)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]- 259.17685 predictedDeepCCS 1.0 (2019) [M+H]+ 261.5136 predictedDeepCCS 1.0 (2019) [M+Na]+ 267.32224 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0231 mg/mL ALOGPS logP 0.61 ALOGPS logP -3.1 Chemaxon logS -4.5 ALOGPS pKa (Strongest Acidic) 1.7 Chemaxon pKa (Strongest Basic) 9.33 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 12 Chemaxon Hydrogen Donor Count 7 Chemaxon Polar Surface Area 223.86 Å2 Chemaxon Rotatable Bond Count 18 Chemaxon Refractivity 193.95 m3·mol-1 Chemaxon Polarizability 79.1 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