Metabolite Asunaprevir M10

Name

Asunaprevir M10

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 648.17
Monoisotopic: 647.2180475

Chemical Formula

C₃₀H₃₈ClN₅O₇S

InChI Key

ZKNDOQIFCFJRDO-QMKKSCRKSA-N

InChI

InChI=1S/C30H38ClN5O7S/c1-6-16-13-30(16,28(39)35-44(40,41)19-8-9-19)34-25(37)22-12-18(15-36(22)27(38)24(32)29(2,3)4)43-26-21-11-17(31)7-10-20(21)23(42-5)14-33-26/h6-7,10-11,14,16,18-19,22,24H,1,8-9,12-13,15,32H2,2-5H3,(H,34,37)(H,35,39)/t16-,18-,22+,24-,30-/m1/s1

IUPAC Name

(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-[(7-chloro-4-methoxyisoquinolin-1-yl)oxy]-N-[(1R,2S)-1-[(cyclopropanesulfonyl)carbamoyl]-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide

SMILES

COC1=CN=C(O[C@@H]2C[C@H](N(C2)C(=O)[C@@H](N)C(C)(C)C)C(=O)N[C@@]2(C[C@H]2C=C)C(=O)NS(=O)(=O)C2CC2)C2=C1C=CC(Cl)=C2

Reactions

Asunaprevir

Asunaprevir M10

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000j-0036598000-451c3071edcc5a3e93f5
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0r0s-6837819000-1abfb879ffaee94eed34
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000b-1114920000-cc174b131536f8335fc3
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0537-7944245000-00445f95ff3a64e6c583
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000m-6319626000-b3ccc233a549a5b0caa6
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-4918863000-6afc5c665a8139be0ad6

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	231.0341	predicted	DeepCCS 1.0 (2019)
[M+H]+	232.7888	predicted	DeepCCS 1.0 (2019)
[M+Na]+	238.95186	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.00971 mg/mL	ALOGPS
logP	2.23	ALOGPS
logP	1.08	Chemaxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	3.77	Chemaxon
pKa (Strongest Basic)	7.93	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	9	Chemaxon
Hydrogen Donor Count	3	Chemaxon
Polar Surface Area	170.02 Å²	Chemaxon
Rotatable Bond Count	10	Chemaxon
Refractivity	161.95 m³·mol^-1	Chemaxon
Polarizability	65.52 Å³	Chemaxon
Number of Rings	5	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 M10

Structure for Asunaprevir M10

Collision Cross Sections (CCS)