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A 77003

CAT: 0931-T26446-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T26446-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
134878-17-4
Target
Others, HIV Protease
Related Pathways
Microbiology/Virology, Proteases/Proteasome, Others
Bioactivity
A 77003 is a HIV-1 protease inhibitor. A77003 impairs HIV-1 protease-mediated Gag processing.
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
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Abbott 77003

a symmetry-based inhibitor of HIV-1 protease

CAS Number134878-17-4
PubChem CID64999
IUPAC Name(2S)-N-[(2S,3S,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-BYAJYZPISA-N
Chemical Structure
2D Structure
2D structure of Abbott 77003
CAS: 134878-17-4
CID: 64999
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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