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Penetratin-Arg

CAT: 0804-HY-P4117Size: 1 EachDry Ice: NoHazardous: No
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Description
Penetratin-Arg is an antimicrobial and is used for drug delivery vehicle[1].
CAS Number
474634-55-4
UNSPSC
12352209
Target
Bacterial
Type
Peptides
Related Pathways
Anti-infection
Applications
COVID-19-immunoregulation
Field of Research
Inflammation/Immunology
Assay Protocol
https://www.medchemexpress.com/penetratin-arg.html
Solubility
10 mM in DMSO
Smiles
O=C(N[C@@H](CCC(N)=O)C(N[C@@H]([C@@H](C)CC)C(N[C@@H](CCCNC(N)=N)C(N[C@@H]([C@@H](C)CC)C(N[C@@H](CC1=CNC2=CC=CC=C12)C(N[C@@H](CC3=CC=CC=C3)C(N[C@@H](CCC(N)=O)C(N[C@@H](CC(N)=O)C(N[C@@H](CCCNC(N)=N)C(N[C@@H](CCCNC(N)=N)C(N[C@@H](CCSC)C(N[C@@H](CCCNC(N)=N)C(N[C@@H](CC4=CNC5=CC=CC=C45)C(N[C@@H](CCCNC(N)=N)C(N[C@@H](CCCNC(N)=N)C(O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)[C@H](CCCNC(N)=N)N
Molecular Formula
C104H168N42O20S
Molecular Weight
2358.78
References & Citations
[1]Sandeep Singh, et al. SATPdb: a database of structurally annotated therapeutic peptides. Nucleic Acids Res. 2016 Jan 4;44 (D1) :D1119-26.
Shipping Conditions
Room temperature
Scientific Category
Peptides
Clinical Information
No Development Reported

Chemical Information

Penetratin-Arg
CAS Number474634-55-4
PubChem CID166642681
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoic acid
Molecular FormulaC104H168N42O20S
Molecular Weight2358.8
XLogP-8.1
Topological Polar Surface Area1120
Hydrogen Bond Donor Count43
Hydrogen Bond Acceptor Count29
Rotatable Bond Count87
Heavy Atom Count167
Formal Charge0
Complexity5130
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC4=CNC5=CC=CC=C54)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCCNC(=N)N)N
InChI
InChI=1S/C104H168N42O20S/c1-6-54(3)80(146-90(158)70(36-38-78(107)148)132-82(150)61(105)26-15-40-123-98(109)110)95(163)139-68(33-20-45-128-103(119)120)89(157)145-81(55(4)7-2)96(164)144-75(50-58-53-131-63-28-14-12-25-60(58)63)93(161)141-73(48-56-22-9-8-10-23-56)91(159)137-69(35-37-77(106)147)87(155)143-76(51-79(108)149)94(162)136-65(30-17-42-125-100(113)114)83(151)133-64(29-16-41-124-99(111)112)84(152)138-71(39-47-167-5)88(156)134-67(32-19-44-127-102(117)118)86(154)142-74(49-57-52-130-62-27-13-11-24-59(57)62)92(160)135-66(31-18-43-126-101(115)116)85(153)140-72(97(165)166)34-21-46-129-104(121)122/h8-14,22-25,27-28,52-55,61,64-76,80-81,130-131H,6-7,15-21,26,29-51,105H2,1-5H3,(H2,106,147)(H2,107,148)(H2,108,149)(H,132,150)(H,133,151)(H,134,156)(H,135,160)(H,136,162)(H,137,159)(H,138,152)(H,139,163)(H,140,153)(H,141,161)(H,142,154)(H,143,155)(H,144,164)(H,145,157)(H,146,158)(H,165,166)(H4,109,110,123)(H4,111,112,124)(H4,113,114,125)(H4,115,116,126)(H4,117,118,127)(H4,119,120,128)(H4,121,122,129)/t54-,55-,61-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,80-,81-/m0/s1
InChIKey
KFTMESQVTVJMKC-SSCHLACESA-N
Chemical Structure
2D Structure
2D structure of Penetratin-Arg
CAS: 474634-55-4
CID: 166642681
Formula: C104H168N42O20S
MW: 2358.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight2358.8
XLogP3-8.1
Hydrogen Bond Donor Count43
Hydrogen Bond Acceptor Count29
Rotatable Bond Count87
Exact Mass2358.3174319
Monoisotopic Mass2357.3140771
Topological Polar Surface Area1120 Ų
Heavy Atom Count167
Formal Charge0
Complexity5130
Isotope Atom Count0
Defined Atom Stereocenter Count18
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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