Metabolite Asunaprevir M2

Name

Asunaprevir M2

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 535.04
Monoisotopic: 534.2245126

Chemical Formula

C₂₆H₃₅ClN₄O₆

InChI Key

JZHWWWGGSPJBLG-MOXGXCLJSA-N

InChI

InChI=1S/C26H35ClN4O6/c1-25(2,3)20(30-24(34)37-26(4,5)6)23(33)31-13-15(11-18(31)21(28)32)36-22-17-10-14(27)8-9-16(17)19(35-7)12-29-22/h8-10,12,15,18,20H,11,13H2,1-7H3,(H2,28,32)(H,30,34)/t15-,18+,20-/m1/s1

IUPAC Name

tert-butyl N-[(2S)-1-[(2S,4R)-2-carbamoyl-4-[(7-chloro-4-methoxyisoquinolin-1-yl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

SMILES

COC1=CN=C(O[C@@H]2C[C@H](N(C2)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(N)=O)C2=C1C=CC(Cl)=C2

Reactions

Asunaprevir

Asunaprevir M2

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01bi-0006940000-a1c3b959e486b853d0cd
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-008c-2094310000-f1bc46ed77d8c0515156
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0bt9-2421900000-5af39d925908f52a1201
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0gi3-2055900000-e9051e6df1f02c356d23
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001r-9712720000-53ee7846d49f282c3570
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-1922610000-2452c5ef43df239aca01

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	212.80547	predicted	DeepCCS 1.0 (2019)
[M+H]+	214.63036	predicted	DeepCCS 1.0 (2019)
[M+Na]+	220.26363	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.00593 mg/mL	ALOGPS
logP	3.01	ALOGPS
logP	3.11	Chemaxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	13.19	Chemaxon
pKa (Strongest Basic)	1.85	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	6	Chemaxon
Hydrogen Donor Count	2	Chemaxon
Polar Surface Area	133.08 Å²	Chemaxon
Rotatable Bond Count	9	Chemaxon
Refractivity	137.03 m³·mol^-1	Chemaxon
Polarizability	54.91 Å³	Chemaxon
Number of Rings	3	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite Asunaprevir M2

Structure for Asunaprevir M2

Collision Cross Sections (CCS)