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U 95133

CAT: 0931-T70212-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T70212-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
177577-59-2
Target
Others
Related Pathways
Others
Bioactivity
U 95133 is a potent, broad-spectrum nonnucleoside reverse transcriptase inhibitor of drug-resistant isolates of human immunodeficiency virus type 1.
Smiles
C(=O)(C=1NC=2C(C1)=CC(NS(C)(=O)=O)=CC2)N3CCC(N(C)C4=C(NC(C)(C)C)C=CC=N4)CC3
Molecular Formula
C25H34N6O3S
Molecular Weight
498.64
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

1-((5-Methanesulfonamidoindol-2-yl)carbonyl)-4-(N-methyl-N-(3-((1,1-dimethylethyl)amino)-2-pyridinyl)amino)piperidine
CAS Number177577-59-2
PubChem CID462958
IUPAC NameN-[2-[4-[[3-(tert-butylamino)-2-pyridinyl]-methylamino]piperidine-1-carbonyl]-1H-indol-5-yl]methanesulfonamide
Molecular FormulaC25H34N6O3S
Molecular Weight498.6
XLogP3.4
Topological Polar Surface Area119
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Heavy Atom Count35
Formal Charge0
Complexity833
SMILES
CC(C)(C)NC1=C(N=CC=C1)N(C)C2CCN(CC2)C(=O)C3=CC4=C(N3)C=CC(=C4)NS(=O)(=O)C
InChI
InChI=1S/C25H34N6O3S/c1-25(2,3)28-21-7-6-12-26-23(21)30(4)19-10-13-31(14-11-19)24(32)22-16-17-15-18(29-35(5,33)34)8-9-20(17)27-22/h6-9,12,15-16,19,27-29H,10-11,13-14H2,1-5H3
InChIKey
LBKLPWXCROFAEP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-((5-Methanesulfonamidoindol-2-yl)carbonyl)-4-(N-methyl-N-(3-((1,1-dimethylethyl)amino)-2-pyridinyl)amino)piperidine
CAS: 177577-59-2
CID: 462958
Formula: C25H34N6O3S
MW: 498.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight498.6
XLogP33.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Exact Mass498.24131014
Monoisotopic Mass498.24131014
Topological Polar Surface Area119 Ų
Heavy Atom Count35
Formal Charge0
Complexity833
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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CatalogName
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