Byetta
C184H282N50O60S — CID 56947125
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About Byetta
Byetta (PubChem CID 56947125) has the molecular formula C184H282N50O60S and a molecular weight of 4186.64 g/mol. Its IUPAC name is (4S)-5-[2-[(2S,3R)-1-[(2S)-1-[(2S,3R)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-6-amino-1-[(2S)-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-[N-[(2S)-1-[(2S)-1-[2-[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[N-[(2S)-1,3-dihydroxy-1-iminopropan-2-yl]-C-hydroxycarbonimidoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]imino-2-hydroxyethyl]imino-1,3-dihydroxypropan-2-yl]imino-1,3-dihydroxypropan-2-yl]-C-hydroxycarbonimidoyl]pyrrolidin-1-yl]-2-oxoethyl]imino-2-hydroxyethyl]imino-1,4-dihydroxy-4-iminobutan-2-yl]imino-1-hydroxyhexan-2-yl]imino-1-hydroxy-4-methylpentan-2-yl]imino-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]imino-4-carboxy-1-hydroxybutan-2-yl]imino-1-hydroxy-3-methylpentan-2-yl]imino-1-hydroxy-3-phenylpropan-2-yl]imino-1-hydroxy-4-methylpentan-2-yl]imino-5-carbamimidamido-1-hydroxypentan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-1-hydroxypropan-2-yl]imino-4-carboxy-1-hydroxybutan-2-yl]imino-4-carboxy-1-hydroxybutan-2-yl]imino-4-carboxy-1-hydroxybutan-2-yl]imino-1-hydroxy-4-methylsulfanylbutan-2-yl]imino-1,5-dihydroxy-5-iminopentan-2-yl]imino-1-hydroxyhexan-2-yl]imino-1,3-dihydroxypropan-2-yl]imino-1-hydroxy-4-methylpentan-2-yl]imino-3-carboxy-1-hydroxypropan-2-yl]imino-1,3-dihydroxypropan-2-yl]imino-1,3-dihydroxybutan-2-yl]imino-1-hydroxy-3-phenylpropan-2-yl]imino-1,3-dihydroxybutan-2-yl]imino-2-hydroxyethyl]imino-4-[[2-[[(2S)-2-amino-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino]-1-hydroxyethylidene]amino]-5-hydroxypentanoic acid.
Molecular Properties
| Compound Name | Byetta |
|---|---|
| PubChem CID | 56947125 |
| Molecular Formula | C184H282N50O60S |
| Molecular Weight | 4186.64 g/mol |
| Exact Mass | 4184.03 |
| 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)-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-[N-[(2S)-1-[(2S)-1-[2-[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[N-[(2S)-1,3-dihydroxy-1-iminopropan-2-yl]-C-hydroxycarbonimidoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]imino-2-hydroxyethyl]imino-1,3-dihydroxypropan-2-yl]imino-1,3-dihydroxypropan-2-yl]-C-hydroxycarbonimidoyl]pyrrolidin-1-yl]-2-oxoethyl]imino-2-hydroxyethyl]imino-1,4-dihydroxy-4-iminobutan-2-yl]imino-1-hydroxyhexan-2-yl]imino-1-hydroxy-4-methylpentan-2-yl]imino-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]imino-4-carboxy-1-hydroxybutan-2-yl]imino-1-hydroxy-3-methylpentan-2-yl]imino-1-hydroxy-3-phenylpropan-2-yl]imino-1-hydroxy-4-methylpentan-2-yl]imino-5-carbamimidamido-1-hydroxypentan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-1-hydroxypropan-2-yl]imino-4-carboxy-1-hydroxybutan-2-yl]imino-4-carboxy-1-hydroxybutan-2-yl]imino-4-carboxy-1-hydroxybutan-2-yl]imino-1-hydroxy-4-methylsulfanylbutan-2-yl]imino-1,5-dihydroxy-5-iminopentan-2-yl]imino-1-hydroxyhexan-2-yl]imino-1,3-dihydroxypropan-2-yl]imino-1-hydroxy-4-methylpentan-2-yl]imino-3-carboxy-1-hydroxypropan-2-yl]imino-1,3-dihydroxypropan-2-yl]imino-1,3-dihydroxybutan-2-yl]imino-1-hydroxy-3-phenylpropan-2-yl]imino-1,3-dihydroxybutan-2-yl]imino-2-hydroxyethyl]imino-4-[[2-[[(2S)-2-amino-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino]-1-hydroxyethylidene]amino]-5-hydroxypentanoic acid |
| SMILES | [H]/N=C(\O)CC[C@H](/N=C(\O)[C@H](CCCCN)/N=C(\O)[C@H](CO)/N=C(\O)[C@H](CC(C)C)/N=C(\O)[C@H](CC(=O)O)/N=C(\O)[C@H](CO)/N=C(\O)[C@@H](/N=C(\O)[C@H](Cc1ccccc1)/N=C(\O)[C@@H](/N=C(\O)C/N=C(\O)[C@H](CCC(=O)O)/N=C(\O)C/N=C(\O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)/C(O)=N/[C@@H](CCSC)/C(O)=N/[C@@H](CCC(=O)O)/C(O)=N/[C@@H](CCC(=O)O)/C(O)=N/[C@@H](CCC(=O)O)/C(O)=N/[C@@H](C)/C(O)=N/[C@H](/C(O)=N/[C@@H](CCCN/C(N)=N/[H])/C(O)=N/[C@@H](CC(C)C)/C(O)=N/[C@@H](Cc1ccccc1)/C(O)=N/[C@H](/C(O)=N/[C@@H](CCC(=O)O)/C(O)=N/[C@@H](Cc1c[nH]c2ccccc12)/C(O)=N/[C@@H](CC(C)C)/C(O)=N/[C@@H](CCCCN)/C(O)=N/[C@@H](C/C(O)=N/[H])/C(O)=N/C/C(O)=N/CC(=O)N1CCC[C@H]1/C(O)=N/[C@@H](CO)/C(O)=N/[C@@H](CO)/C(O)=N/C/C(O)=N/[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1/C(O)=N/[C@@H](CO)/C(O)=N\[H])[C@@H](C)CC)C(C)C |
| InChI | InChI=1S/C184H282N50O60S/c1-16-94(10)147(178(289)213-114(52-58-144(257)258)163(274)218-121(73-101-77-195-105-39-24-23-38-103(101)105)168(279)215-116(68-90(2)3)165(276)205-107(41-26-28-61-186)158(269)219-122(75-134(189)243)154(265)198-79-135(244)196-83-139(248)231-63-30-43-129(231)175(286)225-127(87-238)174(285)223-125(85-236)155(266)200-80-136(245)202-96(12)181(292)233-65-32-45-131(233)183(294)234-66-33-46-132(234)182(293)232-64-31-44-130(232)176(287)222-124(84-235)150(190)261)229-170(281)119(71-99-34-19-17-20-35-99)217-166(277)117(69-91(4)5)214-159(270)108(42-29-62-194-184(191)192)212-177(288)146(93(8)9)228-151(262)95(11)203-156(267)111(49-55-141(251)252)208-161(272)112(50-56-142(253)254)209-162(273)113(51-57-143(255)256)210-164(275)115(59-67-295-15)211-160(271)110(47-53-133(188)242)207-157(268)106(40-25-27-60-185)206-172(283)126(86-237)224-167(278)118(70-92(6)7)216-169(280)123(76-145(259)260)220-173(284)128(88-239)226-180(291)149(98(14)241)230-171(282)120(72-100-36-21-18-22-37-100)221-179(290)148(97(13)240)227-138(247)82-199-153(264)109(48-54-140(249)250)204-137(246)81-197-152(263)104(187)74-102-78-193-89-201-102/h17-24,34-39,77-78,89-98,104,106-132,146-149,195,235-241H,16,25-33,40-76,79-88,185-187H2,1-15H3,(H2,188,242)(H2,189,243)(H2,190,261)(H,193,201)(H,196,244)(H,197,263)(H,198,265)(H,199,264)(H,200,266)(H,202,245)(H,203,267)(H,204,246)(H,205,276)(H,206,283)(H,207,268)(H,208,272)(H,209,273)(H,210,275)(H,211,271)(H,212,288)(H,213,289)(H,214,270)(H,215,279)(H,216,280)(H,217,277)(H,218,274)(H,219,269)(H,220,284)(H,221,290)(H,222,287)(H,223,285)(H,224,278)(H,225,286)(H,226,291)(H,227,247)(H,228,262)(H,229,281)(H,230,282)(H,249,250)(H,251,252)(H,253,254)(H,255,256)(H,257,258)(H,259,260)(H4,191,192,194)/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 | HTQBXNHDCUEHJF-XWLPCZSASA-N |
| XLogP | 11.12 |
| TPSA | 1871.38 Ų |
| H-Bond Donors | 61 |
| H-Bond Acceptors | 60 |
| Rotatable Bonds | 134 |
| Heavy Atoms | 295 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 4186.64 |
| LogP ≤ 5 | 11.12 |
| H-Bond Donors ≤ 5 | 61 |
| H-Bond Acceptors ≤ 10 | 60 |
Related Compounds
Frequently Asked Questions
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Sources
- PubChem CID 56947125 — identifiers, structure, computed properties (public domain)
- DrugCentral drug card 1123 — approved-drug record (CC BY-SA 4.0)
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