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L 754394

CAT: 0013-GTR19200040-02Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19200040-02Size:100 mg
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Description
L 754394 is a potent and selective small molecule inhibitor targeting the HIV-1 protease. It is a valuable research tool for studying viral replication and protease function in both in vitro enzymatic assays and in vivo animal models of HIV infection.
CAS Number
160729-91-9
Field of Research
Infectious Disease & Virology, Protein Biochemistry
Smiles
N (C ([C@H] (CC1=CC=CC=C1) C[C@@H] (CN2[C@H] (C (NC (C) (C) C) =O) CN (CC=3C=C4C (=NC3) OC=C4) CC2) O) =O) [C@H]5C=6C (C[C@H]5O) =CC=CC6
Molecular Formula
C38H47N5O5
Molecular Weight
653.81
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

L-754394

a potent and specific inhibitor of the HIV-1 protease; structure given in first source

CAS Number160729-91-9
PubChem CID5481990
IUPAC Name(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-(furo[2,3-b]pyridin-5-ylmethyl)piperazine-2-carboxamide
Molecular FormulaC38H47N5O5
Molecular Weight653.8
XLogP3.5
Topological Polar Surface Area131
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count12
Heavy Atom Count48
Formal Charge0
Complexity1060
SMILES
CC(C)(C)NC(=O)[C@@H]1CN(CCN1C[C@H](C[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H]3[C@@H](CC4=CC=CC=C34)O)O)CC5=CN=C6C(=C5)C=CO6
InChI
InChI=1S/C38H47N5O5/c1-38(2,3)41-36(47)32-24-42(22-26-18-28-13-16-48-37(28)39-21-26)14-15-43(32)23-30(44)19-29(17-25-9-5-4-6-10-25)35(46)40-34-31-12-8-7-11-27(31)20-33(34)45/h4-13,16,18,21,29-30,32-34,44-45H,14-15,17,19-20,22-24H2,1-3H3,(H,40,46)(H,41,47)/t29-,30+,32+,33-,34+/m1/s1
InChIKey
UBUFVRJUGFJQSI-PPJSLLJVSA-N
Chemical Structure
2D Structure
2D structure of L-754394
CAS: 160729-91-9
CID: 5481990
Formula: C38H47N5O5
MW: 653.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight653.8
XLogP33.5
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count12
Exact Mass653.35771962
Monoisotopic Mass653.35771962
Topological Polar Surface Area131 Ų
Heavy Atom Count48
Formal Charge0
Complexity1060
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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