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ErbB2 peptide

CAT: 0931-TP3715-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-TP3715-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
325791-52-4
Target
Ligand for E3 Ligase, PI3K
Related Pathways
PROTAC, PI3K/Akt/mTOR signaling
Bioactivity
ErbB2 peptide is a ligand peptide that targets the E3 ubiquitin ligase associated with PI3K, utilized in synthesizing peptide PROTACs.
Smiles
C([C@@H](NC([C@@H](NC(CNC([C@@H](NC([C@@H](NC([C@@H](NC([C@H](CC1=CC=C(O)C=C1)NC([C@@H](NC(CNC(CNC(=O)[C@H]2N(C(CN)=O)CCC2)=O)=O)CC(O)=O)=O)=O)C)=O)C)=O)CCSC)=O)=O)C)=O)CS)(=O)N3[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(NCC(N[C@@H](CC4=CC=C(O)C=C4)C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(O)=O)C)=O)CCCNC(=N)N)=O)CCSC)=O)CCC(O)=O)=O)CCC(O)=O)=O)=O)=O)CCC(N)=O)=O)CCC(O)=O)=O)CO)=O)C)=O)CCC3
Molecular Formula
C99H148N28O37S3
Molecular Weight
2418.59
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

H-Gly-Pro-Gly-Gly-Asp-Tyr-Ala-Ala-Met-Gly-Ala-Cys-Pro-Ala-Ser-Glu-Gln-Gly-Tyr-Glu-Glu-Met-Arg-Ala-OH
CAS Number325791-52-4
PubChem CID178203517
IUPAC Name(4S)-4-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-5-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[(1S)-1-carboxyethyl]amino]-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
Molecular FormulaC99H148N28O37S3
Molecular Weight2418.6
XLogP-12
Topological Polar Surface Area1080
Hydrogen Bond Donor Count35
Hydrogen Bond Acceptor Count42
Rotatable Bond Count76
Heavy Atom Count167
Formal Charge0
Complexity5400
SMILES
C[C@@H](C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)NCC(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)O)NC(=O)CNC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)CNC(=O)[C@@H]4CCCN4C(=O)CN
InChI
InChI=1S/C99H148N28O37S3/c1-47(109-72(133)43-106-85(150)61(30-35-166-6)116-82(147)49(3)110-80(145)48(2)111-91(156)64(38-53-16-20-55(130)21-17-53)123-93(158)65(39-79(143)144)115-73(134)42-105-71(132)41-108-95(160)68-12-9-33-126(68)75(136)40-100)81(146)125-67(46-165)97(162)127-34-10-13-69(127)96(161)112-50(4)83(148)124-66(45-128)94(159)121-60(25-29-78(141)142)87(152)118-57(22-26-70(101)131)84(149)107-44-74(135)114-63(37-52-14-18-54(129)19-15-52)92(157)120-59(24-28-77(139)140)88(153)119-58(23-27-76(137)138)89(154)122-62(31-36-167-7)90(155)117-56(11-8-32-104-99(102)103)86(151)113-51(5)98(163)164/h14-21,47-51,56-69,128-130,165H,8-13,22-46,100H2,1-7H3,(H2,101,131)(H,105,132)(H,106,150)(H,107,149)(H,108,160)(H,109,133)(H,110,145)(H,111,156)(H,112,161)(H,113,151)(H,114,135)(H,115,134)(H,116,147)(H,117,155)(H,118,152)(H,119,153)(H,120,157)(H,121,159)(H,122,154)(H,123,158)(H,124,148)(H,125,146)(H,137,138)(H,139,140)(H,141,142)(H,143,144)(H,163,164)(H4,102,103,104)/t47-,48-,49-,50-,51-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-/m0/s1
InChIKey
QIGZXAXUJMIKOM-CRGVXQSESA-N
Chemical Structure
2D Structure
2D structure of H-Gly-Pro-Gly-Gly-Asp-Tyr-Ala-Ala-Met-Gly-Ala-Cys-Pro-Ala-Ser-Glu-Gln-Gly-Tyr-Glu-Glu-Met-Arg-Ala-OH
CAS: 325791-52-4
CID: 178203517
Formula: C99H148N28O37S3
MW: 2418.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight2418.6
XLogP3-12
Hydrogen Bond Donor Count35
Hydrogen Bond Acceptor Count42
Rotatable Bond Count76
Exact Mass2417.9755861
Monoisotopic Mass2416.9722313
Topological Polar Surface Area1080 Ų
Heavy Atom Count167
Formal Charge0
Complexity5400
Isotope Atom Count0
Defined Atom Stereocenter Count19
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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