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3X DYKDDDDK Peptide

CAT: 0121-4046200.0001Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0121-4046200.0001Size:1 mg
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CAS Number
402750-12-3
Specifications
H-7536.0001
Synonyms
Triple FLAG 3X Flag Peptide
Sequence
H-Met-Asp-Tyr-Lys-Asp-His-Asp-Gly-Asp-Tyr-Lys-Asp-His-Asp-Ile-Asp-Tyr-Lys-Asp-Asp-Asp-Asp-Lys-OH
Molecular Formula
C₁₂₀H₁₆₉N₃₁O₄₉S
Molecular Weight
2861.91
Shipping Conditions
Ambient Temperature
Storage Temperature
< -15°C

Chemical Information

3X FLAG peptide TFA
CAS Number402750-12-3
PubChem CID145707760
IUPAC Name(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid
Molecular FormulaC122H170F3N31O51S
Molecular Weight2975.9
Topological Polar Surface Area1400
Hydrogen Bond Donor Count45
Hydrogen Bond Acceptor Count62
Rotatable Bond Count98
Heavy Atom Count208
Formal Charge0
Complexity6640
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC2=CN=CN2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC4=CN=CN4)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC5=CC=C(C=C5)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCSC)N.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C120H169N31O49S.C2HF3O2/c1-4-56(2)98(119(198)150-84(49-96(174)175)117(196)139-72(37-59-21-27-64(154)28-22-59)106(185)134-68(15-7-11-32-123)103(182)145-81(46-93(168)169)114(193)147-83(48-95(172)173)116(195)148-82(47-94(170)171)115(194)146-78(43-90(162)163)110(189)135-69(120(199)200)16-8-12-33-124)151-118(197)85(50-97(176)177)149-108(187)74(39-61-52-127-55-130-61)141-113(192)80(45-92(166)167)144-101(180)66(13-5-9-30-121)132-104(183)70(35-57-17-23-62(152)24-18-57)137-109(188)76(41-88(158)159)131-86(155)53-128-100(179)75(40-87(156)157)142-107(186)73(38-60-51-126-54-129-60)140-112(191)79(44-91(164)165)143-102(181)67(14-6-10-31-122)133-105(184)71(36-58-19-25-63(153)26-20-58)138-111(190)77(42-89(160)161)136-99(178)65(125)29-34-201-3;3-2(4,5)1(6)7/h17-28,51-52,54-56,65-85,98,152-154H,4-16,29-50,53,121-125H2,1-3H3,(H,126,129)(H,127,130)(H,128,179)(H,131,155)(H,132,183)(H,133,184)(H,134,185)(H,135,189)(H,136,178)(H,137,188)(H,138,190)(H,139,196)(H,140,191)(H,141,192)(H,142,186)(H,143,181)(H,144,180)(H,145,182)(H,146,194)(H,147,193)(H,148,195)(H,149,187)(H,150,198)(H,151,197)(H,156,157)(H,158,159)(H,160,161)(H,162,163)(H,164,165)(H,166,167)(H,168,169)(H,170,171)(H,172,173)(H,174,175)(H,176,177)(H,199,200);(H,6,7)/t56-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,98-;/m0./s1
InChIKey
GTFCLKXQJOUAAB-XMLADREXSA-N
Chemical Structure
2D Structure
2D structure of 3X FLAG peptide TFA
CAS: 402750-12-3
CID: 145707760
Formula: C122H170F3N31O51S
MW: 2975.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight2975.9
Hydrogen Bond Donor Count45
Hydrogen Bond Acceptor Count62
Rotatable Bond Count98
Exact Mass2975.1368306
Monoisotopic Mass2974.1334758
Topological Polar Surface Area1400 Ų
Heavy Atom Count208
Formal Charge0
Complexity6640
Isotope Atom Count0
Defined Atom Stereocenter Count23
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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