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XT-2 peptide

CAT: 0931-T80331-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T80331-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1235883-67-6
Target
Antibacterial, Others
Related Pathways
Microbiology/Virology, Others
Bioactivity
XT-2 peptide, an antimicrobial agent sourced from the skin secretions of Xenopus tropicalis, exhibits potent activity against E. coli, with a minimum inhibitory concentration (MIC) of 8 μM [1].
Smiles
C([C@@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(NCC(NCC(N[C@H](C(N[C@H](C(N[C@H](C(N[C@@H](CC1=CC=CC=C1)C(N[C@H](C(N[C@H](C(NCC(NCC(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(=O)N2[C@H](C(N[C@@H](CCCCN)C(O)=O)=O)CCC2)CC(N)=O)=O)[C@@H](C)C)=O)[C@H](CC)C)=O)C)=O)CCC(O)=O)=O)CC(C)C)=O)=O)=O)CCCCN)=O)C)=O)=O)CCCCN)=O)CCCCN)=O)CC(C)C)=O)=O)=O)CC(C)C)=O)[C@H](C)C)=O)[C@@H](C)O)=O)CO)=O)NC([C@@H](NC(CN)=O)CS)=O)C=3C=4C(NC3)=CC=CC4
Molecular Formula
C118H193N31O31S
Molecular Weight
2574.05
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

XT-2 peptide
CAS Number1235883-67-6
PubChem CID172652938
IUPAC Name(2S)-6-amino-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
Molecular FormulaC118H193N31O31S
Molecular Weight2574.1
XLogP-7.3
Topological Polar Surface Area995
Hydrogen Bond Donor Count35
Hydrogen Bond Acceptor Count37
Rotatable Bond Count86
Heavy Atom Count181
Formal Charge0
Complexity5580
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CS)NC(=O)CN
InChI
InChI=1S/C118H193N31O31S/c1-16-66(12)97(115(176)145-96(65(10)11)114(175)143-84(52-88(124)152)117(178)149-46-30-39-87(149)112(173)139-78(118(179)180)38-25-29-45-122)147-100(161)68(14)130-103(164)77(40-41-94(158)159)138-108(169)81(49-63(6)7)133-93(157)57-126-90(154)55-128-101(162)74(35-22-26-42-119)135-99(160)67(13)131-106(167)82(50-70-31-18-17-19-32-70)140-105(166)76(37-24-28-44-121)136-104(165)75(36-23-27-43-120)137-107(168)80(48-62(4)5)132-92(156)58-127-91(155)56-129-102(163)79(47-61(2)3)142-113(174)95(64(8)9)146-116(177)98(69(15)151)148-110(171)85(59-150)144-109(170)83(141-111(172)86(60-181)134-89(153)53-123)51-71-54-125-73-34-21-20-33-72(71)73/h17-21,31-34,54,61-69,74-87,95-98,125,150-151,181H,16,22-30,35-53,55-60,119-123H2,1-15H3,(H2,124,152)(H,126,154)(H,127,155)(H,128,162)(H,129,163)(H,130,164)(H,131,167)(H,132,156)(H,133,157)(H,134,153)(H,135,160)(H,136,165)(H,137,168)(H,138,169)(H,139,173)(H,140,166)(H,141,172)(H,142,174)(H,143,175)(H,144,170)(H,145,176)(H,146,177)(H,147,161)(H,148,171)(H,158,159)(H,179,180)/t66-,67-,68-,69+,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,95-,96-,97-,98-/m0/s1
InChIKey
CEXMKRCOWYRJIF-SREDJSAUSA-N
Chemical Structure
2D Structure
2D structure of XT-2 peptide
CAS: 1235883-67-6
CID: 172652938
Formula: C118H193N31O31S
MW: 2574.1
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight2574.1
XLogP3-7.3
Hydrogen Bond Donor Count35
Hydrogen Bond Acceptor Count37
Rotatable Bond Count86
Exact Mass2573.4233045
Monoisotopic Mass2572.4199497
Topological Polar Surface Area995 Ų
Heavy Atom Count181
Formal Charge0
Complexity5580
Isotope Atom Count0
Defined Atom Stereocenter Count22
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes