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U 104489

CAT: 0931-T34974-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T34974-03Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
177577-60-5
Target
HIV Protease, Others
Related Pathways
Microbiology/Virology, Proteases/Proteasome, Others
Bioactivity
U 104489 (PNU-104489) is a novel specific inhibitor of human immunodeficiency virus 1 (HIV-1), showing effective activity against BHA-P-resistant HIV-1MF.
Smiles
N(CC)(C1=C(NC(C)(C)C)C=CC=N1)C2CCN(C(=O)C3=CC=4C(N3)=CC=C(NS(C)(=O)=O)C4)CC2
Molecular Formula
C26H36N6O3S
Molecular Weight
512.67
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

N-[2-[4-[[3-(tert-butylamino)pyridin-2-yl]-ethylamino]piperidine-1-carbonyl]-1H-indol-5-yl]methanesulfonamide
CAS Number177577-60-5
PubChem CID462966
IUPAC NameN-[2-[4-[[3-(tert-butylamino)-2-pyridinyl]-ethylamino]piperidine-1-carbonyl]-1H-indol-5-yl]methanesulfonamide
Molecular FormulaC26H36N6O3S
Molecular Weight512.7
XLogP3.8
Topological Polar Surface Area119
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Heavy Atom Count36
Formal Charge0
Complexity849
SMILES
CCN(C1CCN(CC1)C(=O)C2=CC3=C(N2)C=CC(=C3)NS(=O)(=O)C)C4=C(C=CC=N4)NC(C)(C)C
InChI
InChI=1S/C26H36N6O3S/c1-6-32(24-22(8-7-13-27-24)29-26(2,3)4)20-11-14-31(15-12-20)25(33)23-17-18-16-19(30-36(5,34)35)9-10-21(18)28-23/h7-10,13,16-17,20,28-30H,6,11-12,14-15H2,1-5H3
InChIKey
BUYBIVUAJHJDTC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-[2-[4-[[3-(tert-butylamino)pyridin-2-yl]-ethylamino]piperidine-1-carbonyl]-1H-indol-5-yl]methanesulfonamide
CAS: 177577-60-5
CID: 462966
Formula: C26H36N6O3S
MW: 512.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight512.7
XLogP33.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Exact Mass512.25696021
Monoisotopic Mass512.25696021
Topological Polar Surface Area119 Ų
Heavy Atom Count36
Formal Charge0
Complexity849
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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MBS5784455U 104489
HY-117556U-104489

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