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HIV protease-IN-1

CAT: 0931-T74939-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T74939-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2511547-82-1
Target
HIV Protease, Others
Related Pathways
Proteases/Proteasome, Others, Microbiology/Virology
Bioactivity
HIV protease-IN-1 (compound 1·succinate), a potent non-peptidic inhibitor of HIV protease, is used in AIDS research [1].
Smiles
C(CC(O)=O)C(O)=O.C(C(C(F)(F)F)(C)C)[C@]1(C(=O)N([C@H](COC(NC2(C(F)F)CC2)=O)C3=CC(=C(Cl)C=C3)C=4N(C(F)F)N=CN4)C(N)=N1)C5=CC=C(C=C5)C6=NN(N=C6)C7CC7
Molecular Formula
C39H40ClF7N10O7
Molecular Weight
929.24
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

HIV protease-IN-1
CAS Number2511547-82-1
PubChem CID165412601
IUPAC Name[(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(difluoromethyl)cyclopropyl]carbamate;butanedioic acid
Molecular FormulaC39H40ClF7N10O7
Molecular Weight929.2
Topological Polar Surface Area233
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count19
Rotatable Bond Count17
Heavy Atom Count64
Formal Charge0
Complexity1570
SMILES
CC(C)(C[C@]1(C(=O)N(C(=N1)N)[C@H](COC(=O)NC2(CC2)C(F)F)C3=CC(=C(C=C3)Cl)C4=NC=NN4C(F)F)C5=CC=C(C=C5)C6=NN(N=C6)C7CC7)C(F)(F)F.C(CC(=O)O)C(=O)O
InChI
InChI=1S/C35H34ClF7N10O3.C4H6O4/c1-32(2,35(41,42)43)16-34(20-6-3-18(4-7-20)24-14-46-53(50-24)21-8-9-21)28(54)51(30(44)48-34)25(15-56-31(55)49-33(11-12-33)27(37)38)19-5-10-23(36)22(13-19)26-45-17-47-52(26)29(39)40;5-3(6)1-2-4(7)8/h3-7,10,13-14,17,21,25,27,29H,8-9,11-12,15-16H2,1-2H3,(H2,44,48)(H,49,55);1-2H2,(H,5,6)(H,7,8)/t25-,34-;/m1./s1
InChIKey
XYOFGPYJEVLJDH-JIQBXTIVSA-N
Chemical Structure
2D Structure
2D structure of HIV protease-IN-1
CAS: 2511547-82-1
CID: 165412601
Formula: C39H40ClF7N10O7
MW: 929.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight929.2
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count19
Rotatable Bond Count17
Exact Mass928.2658185
Monoisotopic Mass928.2658185
Topological Polar Surface Area233 Ų
Heavy Atom Count64
Formal Charge0
Complexity1570
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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