Metabolite Ritonavir metabolite M11

Name

Ritonavir metabolite M11

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

65L8ALZ6FJ

CAS number

Not Available

Weight

Average: 581.726
Monoisotopic: 581.267190073

Chemical Formula

C₃₀H₃₉N₅O₅S

InChI Key

UVQJGJZZUNOHCX-MNUOIFNESA-N

InChI

InChI=1S/C30H39N5O5S/c1-20(2)27(35-29(38)31-3)28(37)33-23(14-21-10-6-4-7-11-21)16-26(36)25(15-22-12-8-5-9-13-22)34-30(39)40-18-24-17-32-19-41-24/h4-13,17,19-20,23,25-27,36H,14-16,18H2,1-3H3,(H,33,37)(H,34,39)(H2,31,35,38)/t23-,25-,26-,27-/m0/s1

IUPAC Name

(1,3-thiazol-5-yl)methyl N-[(2S,3S,5S)-3-hydroxy-5-[(2S)-3-methyl-2-[(methylcarbamoyl)amino]butanamido]-1,6-diphenylhexan-2-yl]carbamate

SMILES

CNC(=O)N[C@@H](C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)OCC1=CN=CS1)CC1=CC=CC=C1

Reactions

Ritonavir

Ritonavir metabolite M11

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-054p-9360720000-b18b406d15c855659b6c
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0pdi-5500890000-1ac9e01cd821a7726937
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0bt9-2611960000-0430547eb7e2dc869271
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0kmi-9310310000-2d43a967b55c140c43e4
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-4101920000-29640712a7ffa597654f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0600-9462350000-36508b132b56fd324878
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-06r6-9223330000-fa9a74434471397b6028

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	240.5731972	predicted	DarkChem Lite v0.1.0
[M-H]-	225.64705	predicted	DeepCCS 1.0 (2019)
[M+H]+	241.5057972	predicted	DarkChem Lite v0.1.0
[M+H]+	227.47194	predicted	DeepCCS 1.0 (2019)
[M+Na]+	241.3187972	predicted	DarkChem Lite v0.1.0
[M+Na]+	233.07776	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 31045987
ChEMBL: CHEMBL3544831
ZINC: ZINC000072131129

Predicted Properties

Property	Value	Source
Water Solubility	0.0015 mg/mL	ALOGPS
logP	2.36	ALOGPS
logP	3.17	Chemaxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	13.71	Chemaxon
pKa (Strongest Basic)	2.4	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	5	Chemaxon
Hydrogen Donor Count	5	Chemaxon
Polar Surface Area	141.68 Å²	Chemaxon
Rotatable Bond Count	15	Chemaxon
Refractivity	156.75 m³·mol^-1	Chemaxon
Polarizability	61.05 Å³	Chemaxon
Number of Rings	3	Chemaxon
Bioavailability	0	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite Ritonavir metabolite M11

Structure for Ritonavir metabolite M11

Collision Cross Sections (CCS)