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ErbB-2-binding peptide

CAT: 0931-T76542-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T76542-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
562791-56-4
Target
EGFR
Related Pathways
Tyrosine Kinase/Adaptors, Angiogenesis, JAK/STAT signaling
Bioactivity
ErbB-2-binding peptide (HER2-binding peptide), a tumor-targeting peptide, shows significant potential for cancer research applications [1].
Smiles
CC(C)C[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O
Molecular Formula
C43H60N8O11
Molecular Weight
864.98
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

ErbB-2-binding peptide
CAS Number562791-56-4
PubChem CID71441377
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
Molecular FormulaC43H60N8O11
Molecular Weight865.0
XLogP-1
Topological Polar Surface Area306
Hydrogen Bond Donor Count11
Hydrogen Bond Acceptor Count12
Rotatable Bond Count21
Heavy Atom Count62
Formal Charge0
Complexity1560
SMILES
C[C@H]([C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](CC4=CC=C(C=C4)O)C(=O)O)NC(=O)[C@H](CC(C)C)N)O
InChI
InChI=1S/C43H60N8O11/c1-22(2)17-29(44)37(55)50-36(24(5)53)41(59)49-35(23(3)4)40(58)48-33(21-52)42(60)51-16-8-11-34(51)39(57)46-31(19-26-20-45-30-10-7-6-9-28(26)30)38(56)47-32(43(61)62)18-25-12-14-27(54)15-13-25/h6-7,9-10,12-15,20,22-24,29,31-36,45,52-54H,8,11,16-19,21,44H2,1-5H3,(H,46,57)(H,47,56)(H,48,58)(H,49,59)(H,50,55)(H,61,62)/t24-,29+,31+,32+,33+,34+,35+,36+/m1/s1
InChIKey
PGERLHWWNPYTKW-NQDQSAFWSA-N
Chemical Structure
2D Structure
2D structure of ErbB-2-binding peptide
CAS: 562791-56-4
CID: 71441377
Formula: C43H60N8O11
MW: 865.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight865.0
XLogP3-1
Hydrogen Bond Donor Count11
Hydrogen Bond Acceptor Count12
Rotatable Bond Count21
Exact Mass864.43815476
Monoisotopic Mass864.43815476
Topological Polar Surface Area306 Ų
Heavy Atom Count62
Formal Charge0
Complexity1560
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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