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HIV Protease Substrate 1

CAT: 0804-HY-P2344Size: 1 EachDry Ice: NoHazardous: No
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Description
HIV Protease Substrate 1, a fiuorogenic HIV protease substrate, can be used to study enzymatic activity of HIV protease[1].
CAS Number
223769-59-3
UNSPSC
12352209
Target
HIV Protease
Type
Peptides
Related Pathways
Anti-infection; Metabolic Enzyme/Protease
Applications
COVID-19-anti-virus
Field of Research
Infection
Assay Protocol
https://www.medchemexpress.com/hiv-protease-substrate-1.html
Solubility
10 mM in DMSO
Smiles
CC[C@@H]([C@H](NC([C@@H]1CCCN1C([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](N)CCCNC(N)=N)=O)CCC(NCCNC2=CC=CC3=C2C=CC=C3S(=O)(O)=O)=O)=O)CO)=O)CCC(N)=O)=O)CC(N)=O)=O)CC4=CC=C(O)C=C4)=O)=O)C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(O)=O)CCCNC(N)=N)=O)CCCCNC(C5=CC=C(/N=N/C6=CC=C(N(C)C)C=C6)C=C5)=O)=O)CCC(N)=O)=O)C(C)C)=O)C
Molecular Formula
C92H133N27O23S
Molecular Weight
2017.27
References & Citations
[1]Kapewangolo P, et al. Anti-HIV Activity of Ocimum labiatum Extract and Isolated Pheophytin-a. Molecules. 2017;22 (11) :1763. Published 2017 Nov 6.
Shipping Conditions
Room temperature
Scientific Category
Peptides
Clinical Information
No Development Reported

Chemical Information

HIV Protease Substrate 1
CAS Number223769-59-3
PubChem CID16209639
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-5-oxo-5-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]pentanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-6-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoic acid
Molecular FormulaC92H133N27O23S
Molecular Weight2017.3
XLogP-4
Topological Polar Surface Area829
Hydrogen Bond Donor Count27
Hydrogen Bond Acceptor Count30
Rotatable Bond Count63
Heavy Atom Count143
Formal Charge0
Complexity4410
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCCNC(=O)C1=CC=C(C=C1)N=NC2=CC=C(C=C2)N(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)NCCNC5=CC=CC6=C5C=CC=C6S(=O)(=O)O)NC(=O)[C@H](CCCNC(=N)N)N
InChI
InChI=1S/C92H133N27O23S/c1-7-51(4)77(88(136)114-76(50(2)3)87(135)109-64(36-39-73(95)123)81(129)107-62(80(128)110-66(90(138)139)20-13-43-105-92(99)100)18-8-9-41-103-78(126)53-25-27-54(28-26-53)116-117-55-29-31-56(32-30-55)118(5)6)115-86(134)70-21-14-46-119(70)89(137)68(47-52-23-33-57(121)34-24-52)112-84(132)67(48-74(96)124)111-82(130)63(35-38-72(94)122)108-85(133)69(49-120)113-83(131)65(106-79(127)60(93)17-12-42-104-91(97)98)37-40-75(125)102-45-44-101-61-19-10-16-59-58(61)15-11-22-71(59)143(140,141)142/h10-11,15-16,19,22-34,50-51,60,62-70,76-77,101,120-121H,7-9,12-14,17-18,20-21,35-49,93H2,1-6H3,(H2,94,122)(H2,95,123)(H2,96,124)(H,102,125)(H,103,126)(H,106,127)(H,107,129)(H,108,133)(H,109,135)(H,110,128)(H,111,130)(H,112,132)(H,113,131)(H,114,136)(H,115,134)(H,138,139)(H4,97,98,104)(H4,99,100,105)(H,140,141,142)/t51-,60-,62-,63-,64-,65-,66-,67-,68-,69-,70-,76-,77-/m0/s1
InChIKey
BYTQJXGDAWVWOK-CTAFNQJCSA-N
Chemical Structure
2D Structure
2D structure of HIV Protease Substrate 1
CAS: 223769-59-3
CID: 16209639
Formula: C92H133N27O23S
MW: 2017.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight2017.3
XLogP3-4
Hydrogen Bond Donor Count27
Hydrogen Bond Acceptor Count30
Rotatable Bond Count63
Exact Mass2015.9788348
Monoisotopic Mass2015.9788348
Topological Polar Surface Area829 Ų
Heavy Atom Count143
Formal Charge0
Complexity4410
Isotope Atom Count0
Defined Atom Stereocenter Count13
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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