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Asunaprevir (BMS-650032)

CAT: 0607-A3195-50Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0607-A3195-50Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
NS3 protease inhibitor
CAS Number
630420-16-5
Product Name Alternative
tert-butyl N-[(2S)-1-[(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Sequence
BMS-650032;BMS 650032;BMS650032,Asunaprevir
Field of Research
Microbiology & Virology HCV Proteases HCV Protease
Purity
0.998
Form
A solid
Solubility
≥37.41 mg/mL in DMSO; insoluble in H2O; ≥48.6 mg/mL in EtOH
Smiles
CC(C)(C)C(C(=O)N1CC(CC1C(=O)NC2(CC2C=C)C(=O)NS(=O)(=O)C3CC3)OC4=NC=C(C5=C4C=C(C=C5)Cl)OC)NC(=O)OC(C)(C)C
Molecular Formula
C35H46ClN5O9S
Molecular Weight
748.29
Shipping Conditions
Blue ice
Storage Conditions
Store at -20°C.

Chemical Information

Asunaprevir

Asunaprevir is an oligopeptide.

CAS Number630420-16-5
PubChem CID16076883
IUPAC Nametert-butyl N-[(2S)-1-[(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Molecular FormulaC35H46ClN5O9S
Molecular Weight748.3
XLogP4.9
Topological Polar Surface Area191
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count14
Heavy Atom Count51
Formal Charge0
Complexity1470
SMILES
CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@]2(C[C@H]2C=C)C(=O)NS(=O)(=O)C3CC3)OC4=NC=C(C5=C4C=C(C=C5)Cl)OC)NC(=O)OC(C)(C)C
InChI
InChI=1S/C35H46ClN5O9S/c1-9-19-16-35(19,31(44)40-51(46,47)22-11-12-22)39-28(42)25-15-21(49-29-24-14-20(36)10-13-23(24)26(48-8)17-37-29)18-41(25)30(43)27(33(2,3)4)38-32(45)50-34(5,6)7/h9-10,13-14,17,19,21-22,25,27H,1,11-12,15-16,18H2,2-8H3,(H,38,45)(H,39,42)(H,40,44)/t19-,21-,25+,27-,35-/m1/s1
InChIKey
XRWSZZJLZRKHHD-WVWIJVSJSA-N
Chemical Structure
2D Structure
2D structure of Asunaprevir
CAS: 630420-16-5
CID: 16076883
Formula: C35H46ClN5O9S
MW: 748.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight748.3
XLogP34.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count14
Exact Mass747.2704769
Monoisotopic Mass747.2704769
Topological Polar Surface Area191 Ų
Heavy Atom Count51
Formal Charge0
Complexity1470
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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