Metabolite M3 (Odanacatib)

Name

M3 (Odanacatib)

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

G5U3L6136J

CAS number

Not Available

Weight

Average: 717.69
Monoisotopic: 717.197928165

Chemical Formula

C₃₁H₃₅F₄N₃O₁₀S

InChI Key

XHSMOYVDHUJUTE-XNMFSWTPSA-N

InChI

InChI=1S/C31H35F4N3O10S/c1-29(32,15-47-28-23(41)21(39)22(40)24(48-28)27(43)44)13-20(26(42)38-30(14-36)11-12-30)37-25(31(33,34)35)18-5-3-16(4-6-18)17-7-9-19(10-8-17)49(2,45)46/h3-10,20-25,28,37,39-41H,11-13,15H2,1-2H3,(H,38,42)(H,43,44)/t20-,21-,22-,23+,24-,25-,28+,29?/m0/s1

IUPAC Name

(2S,3S,4S,5R,6R)-6-[(4S)-4-[(1-cyanocyclopropyl)carbamoyl]-2-fluoro-2-methyl-4-{[(1S)-2,2,2-trifluoro-1-{4'-methanesulfonyl-[1,1'-biphenyl]-4-yl}ethyl]amino}butoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

SMILES

CC(F)(CO[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)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	splash10-00xr-0001164900-90f2f9c6985dc7db3b7e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-0000002900-d483ff8f2a1db71d1316
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0gc3-1200584900-7fc97ffc2b9280df9261
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0v03-1102229100-edd01cd54e4ce1f07b2c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-01r6-7800339200-717ca3be23ab370756b8
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03xr-2000921000-a0da5aa24e35ebc67b12

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	242.284	predicted	DeepCCS 1.0 (2019)
[M+H]+	244.00774	predicted	DeepCCS 1.0 (2019)
[M+Na]+	250.33669	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0749 mg/mL	ALOGPS
logP	1.9	ALOGPS
logP	0.28	Chemaxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	3.94	Chemaxon
pKa (Strongest Basic)	3.02	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	12	Chemaxon
Hydrogen Donor Count	6	Chemaxon
Polar Surface Area	215.51 Å²	Chemaxon
Rotatable Bond Count	14	Chemaxon
Refractivity	160.78 m³·mol^-1	Chemaxon
Polarizability	66.74 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 M3 (Odanacatib)

Structure for M3 (Odanacatib)

Collision Cross Sections (CCS)