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Also known as: 2460862-12-6, Glxc-27874, His-aib-glu-gly-thr-phe-thr-ser-asp-val-ser-ser-tyr-leu-glu-gly-gln-ala-ala-(n6-{n-(17-carboxyheptadecanoyl)-l-gamma-glutamyl-2-methylalanyl-2-[2-(2-aminoethoxy)ethoxy]acetyl})lys-glu-phe-ile-ala-trp-leu-val-arg-gly-arg-glu-leu

Molecular Formula

C₁₉₄H₃₀₂N₄₆O₆₀

Molecular Weight

4239 g/mol

InChI Key

KGGWDPBPCUCERE-BGWQDBCCSA-N

1 2D Structure

Utreglutide

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

18-[[(1S)-4-[[1-[2-[2-[2-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]-2-methylpropanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]propanoyl]amino]-6-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[2-[[(2S)-5-carbamimidamido-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-3-methylbutyl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-methyl-1-oxopropan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid

2.1.2 InChI

InChI=1S/C194H302N46O60/c1-22-107(12)157(184(290)213-110(15)162(268)222-136(89-116-92-206-121-54-44-43-53-119(116)121)174(280)224-132(84-103(4)5)175(281)235-155(105(8)9)182(288)221-122(56-47-77-204-191(197)198)164(270)207-94-145(250)214-123(57-48-78-205-192(199)200)168(274)219-129(69-75-153(262)263)171(277)229-138(188(295)296)85-104(6)7)237-176(282)134(86-113-49-37-35-38-50-113)225-170(276)128(68-74-152(260)261)220-169(275)124(55-45-46-76-202-148(253)100-300-82-81-299-80-79-203-189(297)193(18,19)239-144(249)71-65-130(187(293)294)216-143(248)58-41-33-31-29-27-25-23-24-26-28-30-32-34-42-59-149(254)255)217-161(267)109(14)211-160(266)108(13)212-167(273)127(64-70-142(196)247)215-146(251)95-208-165(271)125(66-72-150(256)257)218-172(278)131(83-102(2)3)223-173(279)133(88-115-60-62-118(246)63-61-115)226-179(285)139(97-241)230-181(287)141(99-243)231-183(289)156(106(10)11)236-178(284)137(91-154(264)265)227-180(286)140(98-242)232-186(292)159(112(17)245)238-177(283)135(87-114-51-39-36-40-52-114)228-185(291)158(111(16)244)234-147(252)96-209-166(272)126(67-73-151(258)259)233-190(298)194(20,21)240-163(269)120(195)90-117-93-201-101-210-117/h35-40,43-44,49-54,60-63,92-93,101-112,120,122-141,155-159,206,241-246H,22-34,41-42,45-48,55-59,64-91,94-100,195H2,1-21H3,(H2,196,247)(H,201,210)(H,202,253)(H,203,297)(H,207,270)(H,208,271)(H,209,272)(H,211,266)(H,212,273)(H,213,290)(H,214,250)(H,215,251)(H,216,248)(H,217,267)(H,218,278)(H,219,274)(H,220,275)(H,221,288)(H,222,268)(H,223,279)(H,224,280)(H,225,276)(H,226,285)(H,227,286)(H,228,291)(H,229,277)(H,230,287)(H,231,289)(H,232,292)(H,233,298)(H,234,252)(H,235,281)(H,236,284)(H,237,282)(H,238,283)(H,239,249)(H,240,269)(H,254,255)(H,256,257)(H,258,259)(H,260,261)(H,262,263)(H,264,265)(H,293,294)(H,295,296)(H4,197,198,204)(H4,199,200,205)/t107-,108-,109-,110-,111+,112+,120-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,155-,156-,157-,158-,159-/m0/s1

2.1.3 InChI Key

KGGWDPBPCUCERE-BGWQDBCCSA-N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 2460862-12-6

2. Glxc-27874

3. His-aib-glu-gly-thr-phe-thr-ser-asp-val-ser-ser-tyr-leu-glu-gly-gln-ala-ala-(n6-{n-(17-carboxyheptadecanoyl)-l-gamma-glutamyl-2-methylalanyl-2-[2-(2-aminoethoxy)ethoxy]acetyl})lys-glu-phe-ile-ala-trp-leu-val-arg-gly-arg-glu-leu

2.3 Create Date

2024-05-14

3 Chemical and Physical Properties

Molecular Formula	C₁₉₄H₃₀₂N₄₆O₆₀
Molecular Weight	4239 g/mol
XLogP3	-4
Hydrogen Bond Donor Count	59
Hydrogen Bond Acceptor Count	64
Rotatable Bond Count	152
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	1690
Heavy Atom Count	300
Formal Charge	0
Complexity	10100
Isotope Atom Count	0
Defined Atom Stereocenter Count	32
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1