Metabolite Lopinavir M1 metabolite

Name
Lopinavir M1 metabolite
Description
Not Available
Structure
Thumb
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 642.797
Monoisotopic: 642.341735217
Chemical Formula
C37H46N4O6
InChI Key
PSUMJBRVYHIASB-MEROQGEASA-N
InChI
InChI=1S/C37H46N4O6/c1-24(2)34(41-19-18-32(43)40-37(41)46)36(45)38-29(20-27-14-7-5-8-15-27)22-31(42)30(21-28-16-9-6-10-17-28)39-33(44)23-47-35-25(3)12-11-13-26(35)4/h5-17,24,29-31,34,42H,18-23H2,1-4H3,(H,38,45)(H,39,44)(H,40,43,46)/t29-,30-,31-,34-/m0/s1
IUPAC Name
(2S)-N-[(2S,4S,5S)-5-[2-(2,6-dimethylphenoxy)acetamido]-4-hydroxy-1,6-diphenylhexan-2-yl]-2-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylbutanamide
SMILES
CC(C)[C@H](N1CCC(=O)NC1=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
ChemSpider
426517
BindingDB
50099842
ChEMBL
CHEMBL30185
ZINC
ZINC000028766363
Predicted Properties
PropertyValueSource
Water Solubility0.00162 mg/mLALOGPS
logP3.8ALOGPS
logP4.5ChemAxon
logS-5.6ALOGPS
pKa (Strongest Acidic)11.66ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area137.07 Å2ChemAxon
Rotatable Bond Count15ChemAxon
Refractivity179.28 m3·mol-1ChemAxon
Polarizability68.94 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon