Metabolite BMS-798430

Name

BMS-798430

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 734.26
Monoisotopic: 733.2548269

Chemical Formula

C₃₄H₄₄ClN₅O₉S

InChI Key

QPPBGSLBVLFYLT-FVYLLSDRSA-N

InChI

InChI=1S/C34H44ClN5O9S/c1-8-18-15-34(18,30(44)39-50(46,47)21-10-11-21)38-27(42)24-14-20(48-28-23-13-19(35)9-12-22(23)25(41)16-36-28)17-40(24)29(43)26(32(2,3)4)37-31(45)49-33(5,6)7/h8-9,12-13,16,18,20-21,24,26,41H,1,10-11,14-15,17H2,2-7H3,(H,37,45)(H,38,42)(H,39,44)/t18-,20-,24+,26-,34-/m1/s1

IUPAC Name

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

SMILES

CC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1)OC1=NC=C(O)C2=C1C=C(Cl)C=C2)C(C)(C)C

Reactions

Asunaprevir

BMS-798430
- BMS-798430
  
  BMS-558364

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-030r-0024589300-0c69fb044e8ad62d574b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001l-7900324600-90aba1e9ff6c0435f6b6
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-053l-8711934100-23e2ce37d47c685b8c8a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-1000390000-eb98765d0373cbc92e73
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0fal-9710851200-146b6bd5c930b9fea353
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-01qc-4501392100-c7e177c91b0025a4a3ef

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	244.61943	predicted	DeepCCS 1.0 (2019)
[M+H]+	246.34314	predicted	DeepCCS 1.0 (2019)
[M+Na]+	252.8047	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.00903 mg/mL	ALOGPS
logP	3.34	ALOGPS
logP	3.17	Chemaxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	3.78	Chemaxon
pKa (Strongest Basic)	2.29	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	9	Chemaxon
Hydrogen Donor Count	4	Chemaxon
Polar Surface Area	193.33 Å²	Chemaxon
Rotatable Bond Count	12	Chemaxon
Refractivity	182.34 m³·mol^-1	Chemaxon
Polarizability	74.23 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 BMS-798430

Structure for BMS-798430

Collision Cross Sections (CCS)