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(Asp28) -Exenatide

CAT: 0804-HY-P4386Size: 1 EachDry Ice: NoHazardous: No
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Description
(Asp28) -Exenatide is a degradation product of exenatide. (Asp28) -Exenatide can be used as a GLP-1R agonist[1].
CAS Number
1678417-24-7
UNSPSC
12352209
Target
GLP Receptor
Type
Peptides
Related Pathways
GPCR/G Protein
Applications
Metabolism-protein/nucleotide metabolism
Field of Research
Metabolic Disease
Assay Protocol
https://www.medchemexpress.com/asp28-exenatide.html
Solubility
10 mM in DMSO
Smiles
O=C(NCC(N[C@@H](CCC(O)=O)C(NCC(N[C@@H]([C@H](O)C)C(N[C@@H](CC1=CC=CC=C1)C(N[C@@H]([C@H](O)C)C(N[C@@H](CO)C(N[C@@H](CC(O)=O)C(N[C@@H](CC(C)C)C(N[C@@H](CO)C(N[C@@H](CCCCN)C(N[C@@H](CCC(N)=O)C(N[C@@H](CCSC)C(N[C@@H](CCC(O)=O)C(N[C@@H](CCC(O)=O)C(N[C@@H](CCC(O)=O)C(N[C@@H](C)C(N[C@@H](C(C)C)C(N[C@@H](CCCNC(N)=N)C(N[C@@H](CC(C)C)C(N[C@@H](CC2=CC=CC=C2)C(N[C@@H]([C@@H](C)CC)C(N[C@@H](CCC(O)=O)C(N[C@@H](CC3=CNC4=CC=CC=C34)C(N[C@@H](CC(C)C)C(N[C@@H](CCCCN)C(N[C@@H](CC(O)=O)C(NCC(NCC(N5[C@@H](CCC5)C(N[C@@H](CO)C(N[C@@H](CO)C(NCC(N[C@@H](C)C(N6[C@@H](CCC6)C(N7[C@@H](CCC7)C(N8[C@@H](CCC8)C(N[C@@H](CO)C(N)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)[C@H](CC9=CNC=N9)N
Molecular Formula
C184H281N49O61S
Molecular Weight
4187.56
References & Citations
[1]Schneider EL, et al. A Hydrogel-Microsphere Drug Delivery System That Supports Once-Monthly Administration of a GLP-1 Receptor Agonist. ACS Chem Biol. 2017 Aug 18;12 (8) :2107-2116.
Shipping Conditions
Room temperature
Scientific Category
Peptides
Clinical Information
No Development Reported

Chemical Information

CID 178204185
CAS Number1678417-24-7
PubChem CID178204185
IUPAC Name(4S)-5-[[2-[[(2S,3R)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[2-[[2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-[[2-[[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]acetyl]amino]-5-oxopentanoic acid
Molecular FormulaC184H281N49O61S
Molecular Weight4188
XLogP-20.3
Topological Polar Surface Area1770
Hydrogen Bond Donor Count58
Hydrogen Bond Acceptor Count67
Rotatable Bond Count135
Heavy Atom Count295
Formal Charge0
Complexity10300
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)NCC(=O)N3CCC[C@H]3C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N4CCC[C@H]4C(=O)N5CCC[C@H]5C(=O)N6CCC[C@H]6C(=O)N[C@@H](CO)C(=O)N)NC(=O)[C@H](CC7=CC=CC=C7)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC8=CC=CC=C8)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CC9=CNC=N9)N
InChI
InChI=1S/C184H281N49O61S/c1-16-94(10)147(178(289)212-114(52-58-143(255)256)163(274)217-121(73-101-77-194-105-39-24-23-38-103(101)105)168(279)214-116(68-90(2)3)165(276)204-107(41-26-28-61-186)158(269)218-122(75-144(257)258)154(265)197-79-134(242)195-83-138(246)230-63-30-43-129(230)175(286)224-127(87-237)174(285)222-125(85-235)155(266)199-80-135(243)201-96(12)181(292)232-65-32-45-131(232)183(294)233-66-33-46-132(233)182(293)231-64-31-44-130(231)176(287)221-124(84-234)150(189)261)228-170(281)119(71-99-34-19-17-20-35-99)216-166(277)117(69-91(4)5)213-159(270)108(42-29-62-193-184(190)191)211-177(288)146(93(8)9)227-151(262)95(11)202-156(267)111(49-55-140(249)250)207-161(272)112(50-56-141(251)252)208-162(273)113(51-57-142(253)254)209-164(275)115(59-67-295-15)210-160(271)110(47-53-133(188)241)206-157(268)106(40-25-27-60-185)205-172(283)126(86-236)223-167(278)118(70-92(6)7)215-169(280)123(76-145(259)260)219-173(284)128(88-238)225-180(291)149(98(14)240)229-171(282)120(72-100-36-21-18-22-37-100)220-179(290)148(97(13)239)226-137(245)82-198-153(264)109(48-54-139(247)248)203-136(244)81-196-152(263)104(187)74-102-78-192-89-200-102/h17-24,34-39,77-78,89-98,104,106-132,146-149,194,234-240H,16,25-33,40-76,79-88,185-187H2,1-15H3,(H2,188,241)(H2,189,261)(H,192,200)(H,195,242)(H,196,263)(H,197,265)(H,198,264)(H,199,266)(H,201,243)(H,202,267)(H,203,244)(H,204,276)(H,205,283)(H,206,268)(H,207,272)(H,208,273)(H,209,275)(H,210,271)(H,211,288)(H,212,289)(H,213,270)(H,214,279)(H,215,280)(H,216,277)(H,217,274)(H,218,269)(H,219,284)(H,220,290)(H,221,287)(H,222,285)(H,223,278)(H,224,286)(H,225,291)(H,226,245)(H,227,262)(H,228,281)(H,229,282)(H,247,248)(H,249,250)(H,251,252)(H,253,254)(H,255,256)(H,257,258)(H,259,260)(H4,190,191,193)/t94-,95-,96-,97+,98+,104-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,146-,147-,148-,149-/m0/s1
InChIKey
JMOOFEAWHPWCPE-XWLPCZSASA-N
Chemical Structure
2D Structure
2D structure of CID 178204185
CAS: 1678417-24-7
CID: 178204185
Formula: C184H281N49O61S
MW: 4188
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight4188
XLogP3-20.3
Hydrogen Bond Donor Count58
Hydrogen Bond Acceptor Count67
Rotatable Bond Count135
Exact Mass4186.0146780
Monoisotopic Mass4185.0113231
Topological Polar Surface Area1770 Ų
Heavy Atom Count295
Formal Charge0
Complexity10300
Isotope Atom Count0
Defined Atom Stereocenter Count37
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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