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A 74704

CAT: 0013-GTR19198414-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19198414-02Size:50 mg
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Description
This compound is a pseudo C2-symmetric inhibitor of HIV-1 protease, available as the parent molecule and its diester analog. It serves as a research tool for studying protease function and antiviral mechanisms in biochemical and cell-based assays, supporting the development of antiretroviral therapies.
CAS Number
129467-45-4
Field of Research
Infectious Disease & Virology, Protein Biochemistry
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
Storage Conditions
-20°C
Notes
For research use only.

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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