Metabolite M6 (Odanacatib)

Name

M6 (Odanacatib)

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

RS3324X9KL

CAS number

Not Available

Weight

Average: 686.74
Monoisotopic: 686.185589831

Chemical Formula

C₃₀H₃₄F₄N₄O₆S₂

InChI Key

UEBZMZSLTYWZTH-WKJLPXBYSA-N

InChI

InChI=1S/C30H34F4N4O6S2/c1-28(2,31)14-21(26(42)38-29(12-13-29)27-37-22(16-45-27)25(41)35-15-23(39)40)36-24(30(32,33)34)19-6-4-17(5-7-19)18-8-10-20(11-9-18)46(3,43)44/h4-11,21-22,24,36H,12-16H2,1-3H3,(H,35,41)(H,38,42)(H,39,40)/t21-,22?,24-/m0/s1

IUPAC Name

2-[(2-{1-[(2S)-4-fluoro-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-{4'-methanesulfonyl-[1,1'-biphenyl]-4-yl}ethyl]amino}pentanamido]cyclopropyl}-4,5-dihydro-1,3-thiazol-4-yl)formamido]acetic acid

SMILES

CC(C)(F)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)C1=NC(CS1)C(=O)NCC(O)=O

Reactions

Odanacatib

M6 (Odanacatib)

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0000019000-a753f5777aa4f8a33e2f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-0000109000-9c331be630a7281dfd3f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-06fr-9303032000-ec440d95a69b126f06ba
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0gbi-0520029000-2f069b0a7b27d603f889
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00pi-9111023000-b6c36ab4d3e5f3190434
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udi-0010091000-58cd649843d83e39ccbf

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	247.7755	predicted	DeepCCS 1.0 (2019)
[M+H]+	249.67091	predicted	DeepCCS 1.0 (2019)
[M+Na]+	255.34035	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.00477 mg/mL	ALOGPS
logP	3.18	ALOGPS
logP	2.02	Chemaxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	3.78	Chemaxon
pKa (Strongest Basic)	3.1	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	8	Chemaxon
Hydrogen Donor Count	4	Chemaxon
Polar Surface Area	154.03 Å²	Chemaxon
Rotatable Bond Count	14	Chemaxon
Refractivity	162.86 m³·mol^-1	Chemaxon
Polarizability	64.8 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 M6 (Odanacatib)

Structure for M6 (Odanacatib)

Collision Cross Sections (CCS)