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A 74704

CAT: 0931-T26440-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T26440-03Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
129467-45-4
Target
HIV Protease, Others
Related Pathways
Microbiology/Virology, Others, Proteases/Proteasome
Bioactivity
A 74704 is a pseudo C2-symmetric inhibitor of HIV-1 protease and its diester analog.
Smiles
[C@@H](C([C@H](CC1=CC=CC=C1)NC([C@@H](NC(OCC2=CC=CC=C2)=O)[C@H](C)C)=O)O)(CC3=CC=CC=C3)NC([C@@H](NC(OCC4=CC=CC=C4)=O)C(C)C)=O
Molecular Formula
C43H52N4O7
Molecular Weight
736.9
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

A 74704

structure given in first source

CAS Number129467-45-4
PubChem CID72289
IUPAC Namebenzyl N-[(2S)-1-[[(2S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-1,5-diphenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Molecular FormulaC43H52N4O7
Molecular Weight736.9
XLogP7.5
Topological Polar Surface Area155
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count7
Rotatable Bond Count20
Heavy Atom Count54
Formal Charge0
Complexity1040
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C([C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)C)NC(=O)OCC3=CC=CC=C3)O)NC(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C43H52N4O7/c1-29(2)37(46-42(51)53-27-33-21-13-7-14-22-33)40(49)44-35(25-31-17-9-5-10-18-31)39(48)36(26-32-19-11-6-12-20-32)45-41(50)38(30(3)4)47-43(52)54-28-34-23-15-8-16-24-34/h5-24,29-30,35-39,48H,25-28H2,1-4H3,(H,44,49)(H,45,50)(H,46,51)(H,47,52)/t35-,36-,37-,38-/m0/s1
InChIKey
GEANBHANAKKWSL-ZQWQDMLBSA-N
Chemical Structure
2D Structure
2D structure of A 74704
CAS: 129467-45-4
CID: 72289
Formula: C43H52N4O7
MW: 736.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight736.9
XLogP37.5
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count7
Rotatable Bond Count20
Exact Mass736.38360001
Monoisotopic Mass736.38360001
Topological Polar Surface Area155 Ų
Heavy Atom Count54
Formal Charge0
Complexity1040
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
T62706-01RTI-7470-44

Alternative Products

CatalogName
GTR19198414-01A 74704

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