A 75925

CAT: 0931-T26442-02Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0931-T26442-02Size:50 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

129467-48-7

Target

Others, HIV Protease

Related Pathways

Microbiology/Virology, Proteases/Proteasome, Others

Bioactivity

A 75925, a nonnucleoside reverse transcriptase inhibitors (NNRTI), works to inhibit HIV-1 replication.

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

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

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 Number	129467-48-7
PubChem CID	72290
IUPAC Name	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
Molecular Formula	C44H54N4O8
Molecular Weight	766.9
XLogP	6.9
Topological Polar Surface Area	175
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	21
Heavy Atom Count	56
Formal Charge	0
Complexity	1090

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

CAS: 129467-48-7

CID: 72290

Formula: C44H54N4O8

MW: 766.9

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	766.9
XLogP3	6.9
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	21
Exact Mass	766.39416469
Monoisotopic Mass	766.39416469
Topological Polar Surface Area	175 Å²
Heavy Atom Count	56
Formal Charge	0
Complexity	1090
Isotope Atom Count	0
Defined Atom Stereocenter Count	6
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
HY-125433	A-75925
MBS5776177	A 75925

A 75925

Chemical Information

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