Metabolite THRX-195518

Name

THRX-195518

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

A6X64T4LZ4

CAS number

Not Available

Weight

Average: 598.744
Monoisotopic: 598.315520468

Chemical Formula

C₃₅H₄₂N₄O₅

InChI Key

ZVPVPYWMFMUFEZ-UHFFFAOYSA-N

InChI

InChI=1S/C35H42N4O5/c1-37(33(40)28-13-11-26(12-14-28)25-39-19-15-29(16-20-39)34(41)42)23-24-38-21-17-30(18-22-38)44-35(43)36-32-10-6-5-9-31(32)27-7-3-2-4-8-27/h2-14,29-30H,15-25H2,1H3,(H,36,43)(H,41,42)

IUPAC Name

1-({4-[(2-{4-[({[1,1'-biphenyl]-2-yl}carbamoyl)oxy]piperidin-1-yl}ethyl)(methyl)carbamoyl]phenyl}methyl)piperidine-4-carboxylic acid

SMILES

CN(CCN1CCC(CC1)OC(=O)NC1=CC=CC=C1C1=CC=CC=C1)C(=O)C1=CC=C(CN2CCC(CC2)C(O)=O)C=C1

Reactions

Revefenacin

THRX-195518

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000b-0127590000-8ca503a16ef6ee52aee7
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-3594560000-9620be56777343a2812e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0f7k-0226490000-bfece924cc4efe0b7aca
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0691-0948440000-9344161ce516e626f252
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000t-4945350000-fca12b23ef5c0e314676
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-2981060000-4e700a25f76b21b1068f

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	227.09656	predicted	DeepCCS 1.0 (2019)
[M+H]+	229.42632	predicted	DeepCCS 1.0 (2019)
[M+Na]+	235.27608	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 58798263

Predicted Properties

Property	Value	Source
Water Solubility	0.0109 mg/mL	ALOGPS
logP	3.68	ALOGPS
logP	1.62	Chemaxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	3.73	Chemaxon
pKa (Strongest Basic)	8.9	Chemaxon
Physiological Charge	1	Chemaxon
Hydrogen Acceptor Count	7	Chemaxon
Hydrogen Donor Count	2	Chemaxon
Polar Surface Area	102.42 Å²	Chemaxon
Rotatable Bond Count	11	Chemaxon
Refractivity	173.02 m³·mol^-1	Chemaxon
Polarizability	66.59 Å³	Chemaxon
Number of Rings	5	Chemaxon
Bioavailability	0	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite THRX-195518

Structure for THRX-195518

Collision Cross Sections (CCS)