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L-689502

CAT: 0931-T15683-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T15683-03Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
138483-63-3
Target
HIV Protease
Related Pathways
Proteases/Proteasome, Microbiology/Virology
Bioactivity
L-689502 is a potent HIV-l protease inhibitor (IC50: 1 nM) .
Smiles
N(C([C@H](CC1=CC=C(OCCN2CCOCC2)C=C1)C[C@@H]([C@H](CC3=CC=CC=C3)NC(OC(C)(C)C)=O)O)=O)[C@H]4C=5C(C[C@H]4O)=CC=CC5
Molecular Formula
C39H51N3O7
Molecular Weight
673.84
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

L 689502

HIV-1 protease inhibitor; structure given in first source

CAS Number138483-63-3
PubChem CID5464037
IUPAC Nametert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate
Molecular FormulaC39H51N3O7
Molecular Weight673.8
XLogP4.5
Topological Polar Surface Area130
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count16
Heavy Atom Count49
Formal Charge0
Complexity1000
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@@H](CC2=CC=C(C=C2)OCCN3CCOCC3)C(=O)N[C@@H]4[C@@H](CC5=CC=CC=C45)O)O
InChI
InChI=1S/C39H51N3O7/c1-39(2,3)49-38(46)40-33(24-27-9-5-4-6-10-27)34(43)26-30(37(45)41-36-32-12-8-7-11-29(32)25-35(36)44)23-28-13-15-31(16-14-28)48-22-19-42-17-20-47-21-18-42/h4-16,30,33-36,43-44H,17-26H2,1-3H3,(H,40,46)(H,41,45)/t30-,33+,34+,35-,36+/m1/s1
InChIKey
IYLCQJSWFWQHCD-AIIVFDHXSA-N
Chemical Structure
2D Structure
2D structure of L 689502
CAS: 138483-63-3
CID: 5464037
Formula: C39H51N3O7
MW: 673.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight673.8
XLogP34.5
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count16
Exact Mass673.37270097
Monoisotopic Mass673.37270097
Topological Polar Surface Area130 Ų
Heavy Atom Count49
Formal Charge0
Complexity1000
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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453216-01L-Arginyl-L-valyl-L-α-aspartyl-L-prolyl-L-valyl-L-asparaginyl-L-phenylalanyl-L-lysyl-L-leucyl-L-leucyl-L-seryl-L-histidine
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