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A 76889

CAT: 0013-GTR19198408-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19198408-01Size:50 mg
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Description
A 76889 is a small molecule inhibitor that selectively targets the HIV-1 protease enzyme. This compound is utilized in biochemical research to study viral replication mechanisms and has been employed in both in vitro enzyme assays and cell-based antiviral studies.
CAS Number
134805-77-9
Field of Research
Infectious Disease & Virology, Protein Biochemistry
Smiles
[C@@H] ([C@H] ([C@@H] ([C@H] (CC1=CC=CC=C1) NC ([C@@H] (NC (N (CC2=CC=CC=N2) C) =O) C (C) C) =O) O) O) (CC3=CC=CC=C3) NC ([C@@H] (NC (N (CC4=CC=CC=N4) C) =O) [C@H] (C) C) =O
Molecular Formula
C44H58N8O6
Molecular Weight
794.98
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

A 76889

backbone structure gvien in first source

CAS Number134805-77-9
PubChem CID72357
IUPAC Name(2S)-N-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanamide
Molecular FormulaC44H58N8O6
Molecular Weight795.0
XLogP4
Topological Polar Surface Area189
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count8
Rotatable Bond Count19
Heavy Atom Count58
Formal Charge0
Complexity1170
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H]([C@@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)C)NC(=O)N(C)CC3=CC=CC=N3)O)O)NC(=O)N(C)CC4=CC=CC=N4
InChI
InChI=1S/C44H58N8O6/c1-29(2)37(49-43(57)51(5)27-33-21-13-15-23-45-33)41(55)47-35(25-31-17-9-7-10-18-31)39(53)40(54)36(26-32-19-11-8-12-20-32)48-42(56)38(30(3)4)50-44(58)52(6)28-34-22-14-16-24-46-34/h7-24,29-30,35-40,53-54H,25-28H2,1-6H3,(H,47,55)(H,48,56)(H,49,57)(H,50,58)/t35-,36-,37-,38-,39+,40+/m0/s1
InChIKey
QPVWMQXBTCSLCB-RRUVMKMCSA-N
Chemical Structure
2D Structure
2D structure of A 76889
CAS: 134805-77-9
CID: 72357
Formula: C44H58N8O6
MW: 795.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight795.0
XLogP34
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count8
Rotatable Bond Count19
Exact Mass794.44793160
Monoisotopic Mass794.44793160
Topological Polar Surface Area189 Ų
Heavy Atom Count58
Formal Charge0
Complexity1170
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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