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BMS 186318

CAT: 0013-GTR19195374-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19195374-02Size:50 mg
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Description
BMS 186318 is an HIV-1 protease inhibitor used in research to study the development of cross-resistance in combination antiretroviral therapy. It is applied in both in vitro enzymatic assays and cell-based studies to investigate viral resistance mechanisms.
CAS Number
161302-40-5
Smiles
C ([C@@H] ([C@@H] (CNC[C@H] ([C@H] (CC1=CC=CC=C1) NC (OC (C) (C) C) =O) O) O) NC (OC (C) (C) C) =O) C2=CC=C (OCC (=O) N3CCOCC3) C=C2
Molecular Formula
C36H54N4O9
Molecular Weight
686.84
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Bms 186318

structure given in first source

CAS Number161302-40-5
PubChem CID65024
IUPAC Nametert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]butyl]amino]-1-phenylbutan-2-yl]carbamate
Molecular FormulaC36H54N4O9
Molecular Weight686.8
XLogP3.1
Topological Polar Surface Area168
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count10
Rotatable Bond Count19
Heavy Atom Count49
Formal Charge0
Complexity997
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CNC[C@H]([C@H](CC2=CC=C(C=C2)OCC(=O)N3CCOCC3)NC(=O)OC(C)(C)C)O)O
InChI
InChI=1S/C36H54N4O9/c1-35(2,3)48-33(44)38-28(20-25-10-8-7-9-11-25)30(41)22-37-23-31(42)29(39-34(45)49-36(4,5)6)21-26-12-14-27(15-13-26)47-24-32(43)40-16-18-46-19-17-40/h7-15,28-31,37,41-42H,16-24H2,1-6H3,(H,38,44)(H,39,45)/t28-,29-,30+,31+/m0/s1
InChIKey
OQHZMGOXOOOFEE-SYQUUIDJSA-N
Chemical Structure
2D Structure
2D structure of Bms 186318
CAS: 161302-40-5
CID: 65024
Formula: C36H54N4O9
MW: 686.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight686.8
XLogP33.1
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count10
Rotatable Bond Count19
Exact Mass686.38907931
Monoisotopic Mass686.38907931
Topological Polar Surface Area168 Ų
Heavy Atom Count49
Formal Charge0
Complexity997
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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