Metabolite Ritonavir metabolite M1

Name
Ritonavir metabolite M1
Description
Not Available
Structure
Synonyms
Not Available
UNII
34F916N28Z
CAS number
Not Available
Weight
Average: 579.796
Monoisotopic: 579.324311021
Chemical Formula
C32H45N5O3S
InChI Key
IQKWCORIMSRQGZ-AMEOFWRWSA-N
InChI
InChI=1S/C32H45N5O3S/c1-21(2)29(36-32(40)37(5)19-26-20-41-31(35-26)22(3)4)30(39)34-25(16-23-12-8-6-9-13-23)18-28(38)27(33)17-24-14-10-7-11-15-24/h6-15,20-22,25,27-29,38H,16-19,33H2,1-5H3,(H,34,39)(H,36,40)/t25-,27-,28-,29-/m0/s1
IUPAC Name
(2S)-N-[(2S,4S,5S)-5-amino-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-{[methyl({[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl})carbamoyl]amino}butanamide
SMILES
CC(C)[C@H](NC(=O)N(C)CC1=CSC(=N1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@@H](N)CC1=CC=CC=C1)CC1=CC=CC=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-00xu-2910410000-45b907a935fdb3c28e8d
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0930020000-1840175f0d51aee149bb
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0244190000-8dfb4da908511284eb44
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0910000000-2cec71a9933cfb693fdb
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00kf-1912200000-04d86d19f0ce05864e9c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-006x-2920100000-97b6c7e62fa78a936f4d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0gbc-5942110000-8b3b29ab38ca138b447b
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-246.454323
predicted
DarkChem Lite v0.1.0
[M-H]-233.07503
predicted
DeepCCS 1.0 (2019)
[M+H]+247.036023
predicted
DarkChem Lite v0.1.0
[M+H]+234.89992
predicted
DeepCCS 1.0 (2019)
[M+Na]+246.886123
predicted
DarkChem Lite v0.1.0
[M+Na]+240.50574
predicted
DeepCCS 1.0 (2019)
ChemSpider
9642158
ChEMBL
CHEMBL3544848
ZINC
ZINC000072131153
PDBe Ligand
D0R
Predicted Properties
PropertyValueSource
Water Solubility0.00106 mg/mLALOGPS
logP3.75ALOGPS
logP4.27Chemaxon
logS-5.7ALOGPS
pKa (Strongest Acidic)14.28Chemaxon
pKa (Strongest Basic)9.16Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area120.58 Å2Chemaxon
Rotatable Bond Count14Chemaxon
Refractivity163.92 m3·mol-1Chemaxon
Polarizability65.21 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon