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A 80987

CAT: 0931-T26451-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T26451-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
144141-97-9
Target
Others, HIV Protease
Related Pathways
Microbiology/Virology, Proteases/Proteasome, Others
Bioactivity
A 80987 is an inhibitor of HIV-1 protease.
Smiles
[C@H](CC1=CC=CC=C1)([C@H](C[C@H](CC2=CC=CC=C2)NC(OCC=3C=CC=NC3)=O)O)NC([C@@H](NC(OCC4=CC=CC=N4)=O)C(C)C)=O
Molecular Formula
C37H43N5O6
Molecular Weight
653.77
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

3-Pyridinylmethyl (3S,5S,6S,9S)-5-hydroxy-9-(1-methylethyl)-8,11-dioxo-3,6-bis(phenylmethyl)-13-(2-pyridinyl)-12-oxa-2,7,10-triazatridecanoate

A 80987 is an amino acid amide.

CAS Number144141-97-9
PubChem CID461207
IUPAC Namepyridin-2-ylmethyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-1,6-diphenyl-5-(pyridin-3-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Molecular FormulaC37H43N5O6
Molecular Weight653.8
XLogP5
Topological Polar Surface Area152
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count18
Heavy Atom Count48
Formal Charge0
Complexity957
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@H](CC2=CC=CC=C2)NC(=O)OCC3=CN=CC=C3)O)NC(=O)OCC4=CC=CC=N4
InChI
InChI=1S/C37H43N5O6/c1-26(2)34(42-37(46)48-25-30-17-9-10-19-39-30)35(44)41-32(21-28-14-7-4-8-15-28)33(43)22-31(20-27-12-5-3-6-13-27)40-36(45)47-24-29-16-11-18-38-23-29/h3-19,23,26,31-34,43H,20-22,24-25H2,1-2H3,(H,40,45)(H,41,44)(H,42,46)/t31-,32-,33-,34-/m0/s1
InChIKey
SSIBMWPFXYSVEK-CUPIEXAXSA-N
Chemical Structure
2D Structure
2D structure of 3-Pyridinylmethyl (3S,5S,6S,9S)-5-hydroxy-9-(1-methylethyl)-8,11-dioxo-3,6-bis(phenylmethyl)-13-(2-pyridinyl)-12-oxa-2,7,10-triazatridecanoate
CAS: 144141-97-9
CID: 461207
Formula: C37H43N5O6
MW: 653.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight653.8
XLogP35
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count18
Exact Mass653.32133411
Monoisotopic Mass653.32133411
Topological Polar Surface Area152 Ų
Heavy Atom Count48
Formal Charge0
Complexity957
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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