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HIV Protease Substrate IV

CAT: 0804-HY-P4018Size: 1 EachDry Ice: NoHazardous: No
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Description
HIV Protease Substrate IV is a substrate of HIV protease. HIV Protease Substrate IV can be used to measure the activity of HIV (human immunodeficiency virus) -1 protease[1].
CAS Number
128340-47-6
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-iv.html
Solubility
10 mM in DMSO
Smiles
O=C(N[C@@H](CCC(O)=O)C(N[C@@H](C)C(N[C@H](C(N)=O)CCCC)=O)=O)[C@@H](NC([C@H](CCCC)NC([C@H](C(C)C)NC([C@H](CCCNC(N)=N)NC([C@H](C)NC([C@@H](N)CCCCN)=O)=O)=O)=O)=O)CC(C=C1)=CC=C1[N](=O)=O
Molecular Formula
C49H83N15O13
Molecular Weight
1090.28
References & Citations
[1]Chaudhury S, et, al. Identification of structural mechanisms of HIV-1 protease specificity using computational peptide docking: implications for drug resistance. Structure. 2009 Dec 9;17 (12) :1636-1648.
Shipping Conditions
Room temperature
Scientific Category
Peptides
Clinical Information
No Development Reported

Chemical Information

HIV Protease Substrate IV
CAS Number128340-47-6
PubChem CID15954055
IUPAC Name(4S)-5-[[(2S)-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]-5-oxopentanoic acid
Molecular FormulaC49H83N15O13
Molecular Weight1090.3
XLogP-2.4
Topological Polar Surface Area475
Hydrogen Bond Donor Count14
Hydrogen Bond Acceptor Count16
Rotatable Bond Count37
Heavy Atom Count77
Formal Charge0
Complexity1990
SMILES
CCCC[C@@H](C(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC1=CC=C(C=C1)[N+](=O)[O-])NC(=O)[C@H](CCCC)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)N
InChI
InChI=1S/C49H83N15O13/c1-7-9-15-33(40(52)67)58-41(68)29(6)57-44(71)36(22-23-38(65)66)60-47(74)37(26-30-18-20-31(21-19-30)64(76)77)62-45(72)34(16-10-8-2)61-48(75)39(27(3)4)63-46(73)35(17-13-25-55-49(53)54)59-42(69)28(5)56-43(70)32(51)14-11-12-24-50/h18-21,27-29,32-37,39H,7-17,22-26,50-51H2,1-6H3,(H2,52,67)(H,56,70)(H,57,71)(H,58,68)(H,59,69)(H,60,74)(H,61,75)(H,62,72)(H,63,73)(H,65,66)(H4,53,54,55)/t28-,29-,32-,33-,34-,35-,36-,37-,39-/m0/s1
InChIKey
MJGGTDHEIUOPEB-WBMHOGBOSA-N
Chemical Structure
2D Structure
2D structure of HIV Protease Substrate IV
CAS: 128340-47-6
CID: 15954055
Formula: C49H83N15O13
MW: 1090.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1090.3
XLogP3-2.4
Hydrogen Bond Donor Count14
Hydrogen Bond Acceptor Count16
Rotatable Bond Count37
Exact Mass1089.62947776
Monoisotopic Mass1089.62947776
Topological Polar Surface Area475 Ų
Heavy Atom Count77
Formal Charge0
Complexity1990
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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