Metabolite M8 (Odanacatib)

Name

M8 (Odanacatib)

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

26LLW37JEH

CAS number

Not Available

Weight

Average: 541.56
Monoisotopic: 541.165840187

Chemical Formula

C₂₅H₂₇F₄N₃O₄S

InChI Key

JCZDLZKSPMKOPS-MMBKUXRPSA-N

InChI

InChI=1S/C25H27F4N3O4S/c1-23(26,15-33)13-20(22(34)32-24(14-30)11-12-24)31-21(25(27,28)29)18-5-3-16(4-6-18)17-7-9-19(10-8-17)37(2,35)36/h3-10,20-21,31,33H,11-13,15H2,1-2H3,(H,32,34)/t20-,21-,23?/m0/s1

IUPAC Name

(2S)-N-(1-cyanocyclopropyl)-4-fluoro-5-hydroxy-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-{4'-methanesulfonyl-[1,1'-biphenyl]-4-yl}ethyl]amino}pentanamide

SMILES

CC(F)(CO)C[C@H](N[C@@H](C1=CC=C(C=C1)C1=CC=C(C=C1)S(C)(=O)=O)C(F)(F)F)C(=O)NC1(CC1)C#N

Reactions

Odanacatib

M8 (Odanacatib)
- M8 (Odanacatib)
  
  M3 (Odanacatib)
- M8 (Odanacatib)
  
  M7-B (Odanacatib)
  - M7-B (Odanacatib)
    
    M7-A (Odanacatib)

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00dl-0001290000-2d74e243dc217e88566f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-3000590000-cd2483b57d34f550d51b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00dm-0300090000-b1eaf67f270f77389784
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004l-4454190000-47a324fdd61f732e30f0
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014s-4009300000-3a98e9d703dff6fd2a78
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00bc-9100420000-a9c3ff916a43a206c842

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	211.99866	predicted	DeepCCS 1.0 (2019)
[M+H]+	214.07153	predicted	DeepCCS 1.0 (2019)
[M+Na]+	219.83888	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0171 mg/mL	ALOGPS
logP	2.95	ALOGPS
logP	2.28	Chemaxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	11.07	Chemaxon
pKa (Strongest Basic)	2.94	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	6	Chemaxon
Hydrogen Donor Count	3	Chemaxon
Polar Surface Area	119.29 Å²	Chemaxon
Rotatable Bond Count	11	Chemaxon
Refractivity	128.5 m³·mol^-1	Chemaxon
Polarizability	51.26 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 M8 (Odanacatib)

Structure for M8 (Odanacatib)

Collision Cross Sections (CCS)