Metabolite Lopinavir M2 metabolite

Name
Lopinavir M2 metabolite
Description
Not Available
Structure
Thumb
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 644.813
Monoisotopic: 644.357385282
Chemical Formula
C37H48N4O6
InChI Key
HPKKKFWIOHKOLP-LEJDTGTFSA-N
InChI
InChI=1S/C37H48N4O6/c1-24(2)34(41-33(44)18-19-38-37(41)46)36(45)39-29(20-27-14-7-5-8-15-27)22-31(42)30(21-28-16-9-6-10-17-28)40-32(43)23-47-35-25(3)12-11-13-26(35)4/h5-17,24,29-31,33-34,42,44H,18-23H2,1-4H3,(H,38,46)(H,39,45)(H,40,43)/t29-,30-,31-,33?,34-/m0/s1
IUPAC Name
(2S)-N-[(2S,4S,5S)-5-[2-(2,6-dimethylphenoxy)acetamido]-4-hydroxy-1,6-diphenylhexan-2-yl]-2-(6-hydroxy-2-oxo-1,3-diazinan-1-yl)-3-methylbutanamide
SMILES
CC(C)[C@H](N1C(O)CCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1
Reactions
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.00372 mg/mLALOGPS
logP3.36ALOGPS
logP4.53ChemAxon
logS-5.2ALOGPS
pKa (Strongest Acidic)13.05ChemAxon
pKa (Strongest Basic)-2.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area140.23 Å2ChemAxon
Rotatable Bond Count15ChemAxon
Refractivity179.98 m3·mol-1ChemAxon
Polarizability69.31 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon