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CHEMISTRY
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6 Drugs in Development

6 Drugs in Development

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Chemistry

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Also known as: At42617, 2296814-85-0

Molecular Formula

C₁₉₂H₃₀₂N₄₆O₅₇

Molecular Weight

4167 g/mol

InChI Key

ZFSPELIJRGIIEX-HLQWLALHSA-N

1 2D Structure

Dapiglutide

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-6-[[(4S)-4-carboxy-4-(17-carboxyheptadecanoylamino)butanoyl]amino]-2-methylhexanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid

2.1.2 InChI

InChI=1S/C192H302N46O57/c1-24-101(11)151(181(284)211-108(18)161(264)219-133(84-115-90-203-120-60-49-48-59-118(115)120)172(275)221-130(81-100(9)10)175(278)233-152(102(12)25-2)182(285)218-124(65-70-140(195)244)167(270)224-134(86-117-92-200-97-206-117)173(276)216-121(61-50-52-76-193)169(272)231-154(104(14)27-4)184(287)237-156(111(21)242)185(288)228-137(189(293)294)89-150(259)260)232-176(279)131(82-113-55-42-40-43-56-113)222-174(277)135(87-148(255)256)225-166(269)122(62-54-78-202-191(197)198)214-159(262)106(16)207-158(261)105(15)209-165(268)126(66-71-141(196)245)230-190(295)192(23,75-51-53-77-201-142(246)72-67-127(188(291)292)212-143(247)63-46-38-36-34-32-30-28-29-31-33-35-37-39-47-64-145(249)250)238-180(283)136(88-149(257)258)226-171(274)129(80-99(7)8)227-183(286)153(103(13)26-3)234-187(290)157(112(22)243)235-162(265)109(19)210-170(273)128(79-98(5)6)220-168(271)125(69-74-147(253)254)217-179(282)139(95-240)229-186(289)155(110(20)241)236-177(280)132(83-114-57-44-41-45-58-114)223-178(281)138(94-239)213-144(248)93-204-164(267)123(68-73-146(251)252)215-160(263)107(17)208-163(266)119(194)85-116-91-199-96-205-116/h40-45,48-49,55-60,90-92,96-112,119,121-139,151-157,203,239-243H,24-39,46-47,50-54,61-89,93-95,193-194H2,1-23H3,(H2,195,244)(H2,196,245)(H,199,205)(H,200,206)(H,201,246)(H,204,267)(H,207,261)(H,208,266)(H,209,268)(H,210,273)(H,211,284)(H,212,247)(H,213,248)(H,214,262)(H,215,263)(H,216,276)(H,217,282)(H,218,285)(H,219,264)(H,220,271)(H,221,275)(H,222,277)(H,223,281)(H,224,270)(H,225,269)(H,226,274)(H,227,286)(H,228,288)(H,229,289)(H,230,295)(H,231,272)(H,232,279)(H,233,278)(H,234,290)(H,235,265)(H,236,280)(H,237,287)(H,238,283)(H,249,250)(H,251,252)(H,253,254)(H,255,256)(H,257,258)(H,259,260)(H,291,292)(H,293,294)(H4,197,198,202)/t101-,102-,103-,104-,105-,106-,107-,108-,109-,110+,111+,112+,119-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,151-,152-,153-,154-,155-,156-,157-,192-/m0/s1

2.1.3 InChI Key

ZFSPELIJRGIIEX-HLQWLALHSA-N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. At42617

2. 2296814-85-0

2.3 Create Date

2024-09-14

3 Chemical and Physical Properties

Molecular Formula	C₁₉₂H₃₀₂N₄₆O₅₇
Molecular Weight	4167 g/mol
XLogP3	-5
Hydrogen Bond Donor Count	57
Hydrogen Bond Acceptor Count	62
Rotatable Bond Count	148
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	1660
Heavy Atom Count	295
Formal Charge	0
Complexity	9920
Isotope Atom Count	0
Defined Atom Stereocenter Count	40
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1