Metabolite Mirabegron N-carbamoylglucuronide

Name

Mirabegron N-carbamoylglucuronide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Q9302UF4GX

CAS number

Not Available

Weight

Average: 616.64
Monoisotopic: 616.18391442

Chemical Formula

C₂₈H₃₂N₄O₁₀S

InChI Key

IJLOKJZIHTWZDZ-FBZAMZGSSA-N

InChI

InChI=1S/C28H32N4O10S/c29-27-31-18(14-43-27)12-20(34)30-17-8-6-15(7-9-17)10-11-32(13-19(33)16-4-2-1-3-5-16)28(40)42-26-23(37)21(35)22(36)24(41-26)25(38)39/h1-9,14,19,21-24,26,33,35-37H,10-13H2,(H2,29,31)(H,30,34)(H,38,39)/t19-,21-,22-,23+,24-,26-/m0/s1

IUPAC Name

(2S,3S,4S,5R,6S)-6-{[(2-{4-[2-(2-amino-1,3-thiazol-4-yl)acetamido]phenyl}ethyl)[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

SMILES

NC1=NC(CC(=O)NC2=CC=C(CCN(C[C@H](O)C3=CC=CC=C3)C(=O)O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C=C2)=CS1

Reactions

Mirabegron

Mirabegron N-carbamoylglucuronide

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-0313901000-531b71ab839316556fc0
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0600-0416922000-0680c7ee395ae4963057
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a6r-0914820000-02c58419555c49df69ca
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-05r0-1306971000-3446342eafaf4c7b1052
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-1904362000-aa735d0f011f8fa65488
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-016r-0309330000-8d82faed906d8f2545a7

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	225.54317	predicted	DeepCCS 1.0 (2019)
[M+H]+	227.36806	predicted	DeepCCS 1.0 (2019)
[M+Na]+	233.02977	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 52084095
ChEMBL: CHEMBL3542359
ZINC: ZINC000299853252

Predicted Properties

Property	Value	Source
Water Solubility	0.0329 mg/mL	ALOGPS
logP	1.31	ALOGPS
logP	-0.26	Chemaxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	3.26	Chemaxon
pKa (Strongest Basic)	4.54	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	11	Chemaxon
Hydrogen Donor Count	7	Chemaxon
Polar Surface Area	225 Å²	Chemaxon
Rotatable Bond Count	12	Chemaxon
Refractivity	151.95 m³·mol^-1	Chemaxon
Polarizability	61.62 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 Mirabegron N-carbamoylglucuronide

Structure for Mirabegron N-carbamoylglucuronide

Collision Cross Sections (CCS)