Metabolite Asunaprevir M8

Name

Asunaprevir M8

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

HFP3LEB9NU

CAS number

Not Available

Weight

Average: 645.15
Monoisotopic: 644.261292

Chemical Formula

C₃₂H₄₁ClN₄O₈

InChI Key

FJEHWMLXYSFPBD-YJTAAIAXSA-N

InChI

InChI=1S/C32H41ClN4O8/c1-9-17-14-32(17,28(40)41)36-25(38)22-13-19(44-26-21-12-18(33)10-11-20(21)23(43-8)15-34-26)16-37(22)27(39)24(30(2,3)4)35-29(42)45-31(5,6)7/h9-12,15,17,19,22,24H,1,13-14,16H2,2-8H3,(H,35,42)(H,36,38)(H,40,41)/t17-,19-,22+,24-,32-/m1/s1

IUPAC Name

(1R,2S)-1-[(2S,4R)-1-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3,3-dimethylbutanoyl]-4-[(7-chloro-4-methoxyisoquinolin-1-yl)oxy]pyrrolidine-2-amido]-2-ethenylcyclopropane-1-carboxylic acid

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(=O)N[C@@]2(C[C@H]2C=C)C(O)=O)C2=C1C=CC(Cl)=C2

Reactions

Asunaprevir

Asunaprevir M8

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0041-0004792000-6523c0a78fb73e7af012
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4m-1012970000-cb8e182c6f57d24f0496
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-2002920000-c381934a6cea44e7a441
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-2100490000-1298c775fb88a64787f6
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00kf-5201951000-ac4a02fe17f1f5d2dcec
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-5302592000-0763a3d2f12fae33393b

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	232.79736	predicted	DeepCCS 1.0 (2019)
[M+H]+	234.66206	predicted	DeepCCS 1.0 (2019)
[M+Na]+	240.85469	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.00741 mg/mL	ALOGPS
logP	3.41	ALOGPS
logP	3.83	Chemaxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	3.4	Chemaxon
pKa (Strongest Basic)	1.84	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	8	Chemaxon
Hydrogen Donor Count	3	Chemaxon
Polar Surface Area	156.39 Å²	Chemaxon
Rotatable Bond Count	12	Chemaxon
Refractivity	164.37 m³·mol^-1	Chemaxon
Polarizability	66.13 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 Asunaprevir M8

Structure for Asunaprevir M8

Collision Cross Sections (CCS)