Metabolite Lopinavir M3/M4 metabolite(s)

Name

Lopinavir M3/M4 metabolite(s)

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

9BL5BH56JW

CAS number

Not Available

Weight

Average: 644.813
Monoisotopic: 644.357385282

Chemical Formula

C₃₇H₄₈N₄O₆

InChI Key

HECSHMHYHYDFLR-AILSMDFESA-N

InChI

InChI=1S/C37H48N4O6/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/h5-17,24,29-32,34,42-43H,18-23H2,1-4H3,(H,38,45)(H,39,44)(H,40,46)/t29-,30-,31-,32?,34-/m0/s1

IUPAC Name

(2S)-N-[(2S,4S,5S)-5-[2-(2,6-dimethylphenoxy)acetamido]-4-hydroxy-1,6-diphenylhexan-2-yl]-2-(4-hydroxy-2-oxo-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

Lopinavir

Lopinavir M3/M4 metabolite(s)
- Lopinavir M3/M4 metabolite(s)
  
  Lopinavir M1 metabolite

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00dj-1401943000-61e5b6e3b1d8d6b25b22
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-05fr-1529483000-b7c823a1c8d3d93d1fb6
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4j-1903533000-e7313d449588d40eadb9
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-8609451000-e3d3fb5462f0e4d22844
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-5900401000-17fbd57137c13b34432e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-05fu-1901310000-fc448ae4f2da2c851bb5

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	268.0596219	predicted	DarkChem Lite v0.1.0
[M-H]-	253.00252	predicted	DeepCCS 1.0 (2019)
[M+H]+	267.8393219	predicted	DarkChem Lite v0.1.0
[M+H]+	254.82738	predicted	DeepCCS 1.0 (2019)
[M+Na]+	267.6015219	predicted	DarkChem Lite v0.1.0
[M+Na]+	260.43323	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 426518
BindingDB: 50099843
ChEMBL: CHEMBL30207

Predicted Properties

Property	Value	Source
Water Solubility	0.00361 mg/mL	ALOGPS
logP	3.52	ALOGPS
logP	4.53	Chemaxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	12	Chemaxon
pKa (Strongest Basic)	-2.5	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	6	Chemaxon
Hydrogen Donor Count	5	Chemaxon
Polar Surface Area	140.23 Å²	Chemaxon
Rotatable Bond Count	15	Chemaxon
Refractivity	179.98 m³·mol^-1	Chemaxon
Polarizability	69.69 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

Metabolite Lopinavir M3/M4 metabolite(s)

Structure for Lopinavir M3/M4 metabolite(s)

Collision Cross Sections (CCS)