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PL 100

CAT: 0931-T21039-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T21039-01Size:100 mg
Selected
24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
612547-11-2
Target
Others, HIV Protease
Related Pathways
Microbiology/Virology, Others, Proteases/Proteasome
Bioactivity
PL 100 could inhibit HIV-1 protease.
Smiles
C([C@@H](C(NCCCC[C@H](N(S(=O)(=O)C1=CC=C(N)C=C1)CC(C)C)CO)=O)NC(OC)=O)(C2=CC=CC=C2)C3=CC=CC=C3
Molecular Formula
C33H44N4O6S
Molecular Weight
624.79
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Ppl-100
CAS Number612547-11-2
PubChem CID513956
IUPAC Namemethyl N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
Molecular FormulaC33H44N4O6S
Molecular Weight624.8
XLogP4.7
Topological Polar Surface Area159
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count17
Heavy Atom Count44
Formal Charge0
Complexity936
SMILES
CC(C)CN([C@@H](CCCCNC(=O)[C@H](C(C1=CC=CC=C1)C2=CC=CC=C2)NC(=O)OC)CO)S(=O)(=O)C3=CC=C(C=C3)N
InChI
InChI=1S/C33H44N4O6S/c1-24(2)22-37(44(41,42)29-19-17-27(34)18-20-29)28(23-38)16-10-11-21-35-32(39)31(36-33(40)43-3)30(25-12-6-4-7-13-25)26-14-8-5-9-15-26/h4-9,12-15,17-20,24,28,30-31,38H,10-11,16,21-23,34H2,1-3H3,(H,35,39)(H,36,40)/t28-,31-/m0/s1
InChIKey
QAHLFXYLXBBCPS-IZEXYCQBSA-N
Chemical Structure
2D Structure
2D structure of Ppl-100
CAS: 612547-11-2
CID: 513956
Formula: C33H44N4O6S
MW: 624.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight624.8
XLogP34.7
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count17
Exact Mass624.29815631
Monoisotopic Mass624.29815631
Topological Polar Surface Area159 Ų
Heavy Atom Count44
Formal Charge0
Complexity936
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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