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Brevinin-1E

CAT: 0804-HY-P5658Size: 1 EachDry Ice: NoHazardous: No
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Description
Brevinin-1E is an antimicrobial peptide derived from the skin secretions of Rana esculenta[1].
CAS Number
150050-01-4
UNSPSC
12352209
Target
Bacterial
Type
Peptides
Related Pathways
Anti-infection
Applications
COVID-19-immunoregulation
Field of Research
Infection
Assay Protocol
https://www.medchemexpress.com/brevinin-1e.html
Solubility
10 mM in DMSO
Smiles
O=C([C@H]1N(CCC1)C([C@H](CC(C)C)NC([C@@H](N)CC2=CC=CC=C2)=O)=O)N[C@@H](CC(C)C)C(N[C@@H](CC(C)C)C(N[C@@H](C)C(NCC(N[C@@H](CC(C)C)C(N[C@@H](C)C(N[C@@H](C)C(N[C@@H](CC(N)=O)C(N[C@@H](CC3=CC=CC=C3)C(N[C@@H](CC(C)C)C(N4[C@@H](CCC4)C(N[C@@H](CCCCN)C(N[C@@H]([C@@H](C)CC)C(N[C@H](C(N[C@@H]5C(N[C@H](C(N[C@@](C(N[C@@](C(N[C@H](C(N[C@H](C(N[C@@H](CSSC5)C(O)=O)=O)CCCCN)=O)CCCNC(N)=N)=O)([H])[C@H](O)C)=O)([H])[C@@H](C)CC)=O)CCCCN)=O)=O)CC6=CC=CC=C6)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O
Molecular Formula
C128H207N31O27S2
Molecular Weight
2676.33
References & Citations
[1]Simmaco M, et al. Novel antimicrobial peptides from skin secretion of the European frog Rana esculenta. FEBS Lett. 1993 Jun 14;324 (2) :159-61.
Shipping Conditions
Room temperature
Scientific Category
Peptides
Clinical Information
No Development Reported

Chemical Information

Brevinin-1E
CAS Number150050-01-4
PubChem CID176418788
IUPAC Name(4R,7S,10S,13S,16S,19S,22R)-22-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-7,19-bis(4-aminobutyl)-16-[(2S)-butan-2-yl]-10-(3-carbamimidamidopropyl)-13-[(1R)-1-hydroxyethyl]-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxylic acid
Molecular FormulaC128H207N31O27S2
Molecular Weight2676.3
XLogP2
Topological Polar Surface Area969
Hydrogen Bond Donor Count31
Hydrogen Bond Acceptor Count34
Rotatable Bond Count73
Heavy Atom Count188
Formal Charge0
Complexity5790
SMILES
CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N1)CCCCN)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]5CCCN5C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC6=CC=CC=C6)N)C(=O)O)CCCCN)CCCNC(=N)N)[C@@H](C)O
InChI
InChI=1S/C128H207N31O27S2/c1-19-74(13)102(122(180)150-92(64-82-43-28-23-29-44-82)117(175)153-96-67-187-188-68-97(127(185)186)154-110(168)84(45-30-33-51-129)142-109(167)87(48-36-54-136-128(134)135)145-124(182)104(79(18)160)157-123(181)103(75(14)20-2)156-111(169)85(143-119(96)177)46-31-34-52-130)155-112(170)86(47-32-35-53-131)144-120(178)98-49-37-55-158(98)126(184)95(61-73(11)12)152-116(174)91(63-81-41-26-22-27-42-81)148-118(176)93(65-100(133)161)146-107(165)78(17)138-106(164)77(16)140-113(171)88(57-69(3)4)141-101(162)66-137-105(163)76(15)139-114(172)89(58-70(5)6)147-115(173)90(59-71(7)8)149-121(179)99-50-38-56-159(99)125(183)94(60-72(9)10)151-108(166)83(132)62-80-39-24-21-25-40-80/h21-29,39-44,69-79,83-99,102-104,160H,19-20,30-38,45-68,129-132H2,1-18H3,(H2,133,161)(H,137,163)(H,138,164)(H,139,172)(H,140,171)(H,141,162)(H,142,167)(H,143,177)(H,144,178)(H,145,182)(H,146,165)(H,147,173)(H,148,176)(H,149,179)(H,150,180)(H,151,166)(H,152,174)(H,153,175)(H,154,168)(H,155,170)(H,156,169)(H,157,181)(H,185,186)(H4,134,135,136)/t74-,75-,76-,77-,78-,79+,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,102-,103-,104-/m0/s1
InChIKey
FODDRDXEADHMEE-SCGWVUOMSA-N
Chemical Structure
2D Structure
2D structure of Brevinin-1E
CAS: 150050-01-4
CID: 176418788
Formula: C128H207N31O27S2
MW: 2676.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight2676.3
XLogP32
Hydrogen Bond Donor Count31
Hydrogen Bond Acceptor Count34
Rotatable Bond Count73
Exact Mass2675.5252676
Monoisotopic Mass2674.5219128
Topological Polar Surface Area969 Ų
Heavy Atom Count188
Formal Charge0
Complexity5790
Isotope Atom Count0
Defined Atom Stereocenter Count26
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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