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A 75925

CAT: 0013-GTR19198411-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19198411-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
A 75925 is a non-nucleoside reverse transcriptase inhibitor (NNRTI) that blocks HIV-1 replication. It is a research tool used in virology and antiviral drug discovery for in vitro enzymatic assays and cell-based studies of HIV-1 inhibition.
CAS Number
129467-48-7
Field of Research
Infectious Disease & Virology, Protein Biochemistry
Smiles
[C@@H] ([C@H] ([C@@H] ([C@H] (CC1=CC=CC=C1) NC ([C@@H] (NC (OCC2=CC=CC=C2) =O) C (C) C) =O) O) O) (CC3=CC=CC=C3) NC ([C@@H] (NC (OCC4=CC=CC=C4) =O) [C@@H] (C) C) =O
Molecular Formula
C44H54N4O8
Molecular Weight
766.92
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

benzyl N-[(2S)-1-[[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CAS Number129467-48-7
PubChem CID72290
IUPAC Namebenzyl N-[(2S)-1-[[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Molecular FormulaC44H54N4O8
Molecular Weight766.9
XLogP6.9
Topological Polar Surface Area175
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count8
Rotatable Bond Count21
Heavy Atom Count56
Formal Charge0
Complexity1090
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H]([C@@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)C)NC(=O)OCC3=CC=CC=C3)O)O)NC(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C44H54N4O8/c1-29(2)37(47-43(53)55-27-33-21-13-7-14-22-33)41(51)45-35(25-31-17-9-5-10-18-31)39(49)40(50)36(26-32-19-11-6-12-20-32)46-42(52)38(30(3)4)48-44(54)56-28-34-23-15-8-16-24-34/h5-24,29-30,35-40,49-50H,25-28H2,1-4H3,(H,45,51)(H,46,52)(H,47,53)(H,48,54)/t35-,36-,37-,38-,39+,40+/m0/s1
InChIKey
TZRRVSCDIPHXHN-RRUVMKMCSA-N
Chemical Structure
2D Structure
2D structure of benzyl N-[(2S)-1-[[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CAS: 129467-48-7
CID: 72290
Formula: C44H54N4O8
MW: 766.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight766.9
XLogP36.9
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count8
Rotatable Bond Count21
Exact Mass766.39416469
Monoisotopic Mass766.39416469
Topological Polar Surface Area175 Ų
Heavy Atom Count56
Formal Charge0
Complexity1090
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
T26442-01A 75925
HY-125433A-75925

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