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P-1946

CAT: 0013-GTR19210683-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19210683-01Size:25 mg
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Description
P-1946 is a small molecule inhibitor targeting the HIV-1 protease enzyme. It is a research tool used in biochemical and antiviral studies, including in vitro assays to investigate viral replication mechanisms and evaluate potential therapeutic strategies against HIV infection.
CAS Number
449806-40-0
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) C=2C=3C (NC2) =CC=CC3
Molecular Formula
C29H41N5O6S
Molecular Weight
587.73
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

P-1946

an HIV-1 protease inhibitor; structure in first source

CAS Number449806-40-0
PubChem CID508700
IUPAC Namemethyl N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
Molecular FormulaC29H41N5O6S
Molecular Weight587.7
XLogP3.4
Topological Polar Surface Area175
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count16
Heavy Atom Count41
Formal Charge0
Complexity921
SMILES
CC(C)CN([C@@H](CCCCNC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)OC)CO)S(=O)(=O)C3=CC=C(C=C3)N
InChI
InChI=1S/C29H41N5O6S/c1-20(2)18-34(41(38,39)24-13-11-22(30)12-14-24)23(19-35)8-6-7-15-31-28(36)27(33-29(37)40-3)16-21-17-32-26-10-5-4-9-25(21)26/h4-5,9-14,17,20,23,27,32,35H,6-8,15-16,18-19,30H2,1-3H3,(H,31,36)(H,33,37)/t23-,27-/m0/s1
InChIKey
KLFMLSLUVACAEA-HOFKKMOUSA-N
Chemical Structure
2D Structure
2D structure of P-1946
CAS: 449806-40-0
CID: 508700
Formula: C29H41N5O6S
MW: 587.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight587.7
XLogP33.4
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count16
Exact Mass587.27775522
Monoisotopic Mass587.27775522
Topological Polar Surface Area175 Ų
Heavy Atom Count41
Formal Charge0
Complexity921
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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