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Cagrilintide

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CID

171397054
CAS

1415456-99-3
InChI

InChI=1S/C194H312N54O59S2/c1-19-100(10)151(184(298)233-128(78-98(6)7)189(303)248-75-49-60-137(248)190(304)247-74-48-59-136(247)182(296)243-155(107(17)255)187(301)232-127(86-143(201)262)173(287)238-150(99(8)9)183(297)210-88-146(265)218-129(90-249)176(290)230-126(85-142(200)261)175(289)244-156(108(18)256)191(305)246-73-46-57-134(246)157(202)271)239-181(295)135-58-47-72-245(135)147(266)89-211-161(275)120(79-109-50-36-34-37-51-109)225-171(285)123(82-139(197)258)228-172(286)124(83-140(198)259)229-177(291)130(91-250)235-178(292)131(92-251)234-170(284)122(81-111-87-207-95-212-111)227-164(278)114(56-45-71-209-194(205)206)221-168(282)119(77-97(4)5)224-169(283)121(80-110-52-38-35-39-53-110)226-166(280)116(65-68-149(269)270)219-158(272)101(11)213-167(281)118(76-96(2)3)223-163(277)113(55-44-70-208-193(203)204)220-165(279)115(63-66-138(196)257)222-186(300)153(105(15)253)240-159(273)102(12)214-179(293)132-93-308-309-94-133(180(294)231-125(84-141(199)260)174(288)242-152(104(14)252)185(299)215-103(13)160(274)241-154(106(16)254)188(302)237-132)236-162(276)112(54-42-43-69-195)216-145(264)67-64-117(192(306)307)217-144(263)61-40-32-30-28-26-24-22-20-21-23-25-27-29-31-33-41-62-148(267)268/h34-39, 50-53, 87, 95-108, 112-137, 150-156, 249-256H, 19-33, 40-49, 54-86, 88-94, 195H2, 1-18H3, (H2, 196, 257)(H2, 197, 258)(H2, 198, 259)(H2, 199, 260)(H2, 200, 261)(H2, 201, 262)(H2, 202, 271)(H, 207, 212)(H, 210, 297)(H, 211, 275)(H, 213, 281)(H, 214, 293)(H, 215, 299)(H, 216, 264)(H, 217, 263)(H, 218, 265)(H, 219, 272)(H, 220, 279)(H, 221, 282)(H, 222, 300)(H, 223, 277)(H, 224, 283)(H, 225, 285)(H, 226, 280)(H, 227, 278)(H, 228, 286)(H, 229, 291)(H, 230, 290)(H, 231, 294)(H, 232, 301)(H, 233, 298)(H, 234, 284)(H, 235, 292)(H, 236, 276)(H, 237, 302)(H, 238, 287)(H, 239, 295)(H, 240, 273)(H, 241, 274)(H, 242, 288)(H, 243, 296)(H, 244, 289)(H, 267, 268)(H, 269, 270)(H, 306, 307)(H4, 203, 204, 208)(H4, 205, 206, 209)/t100-, 101+, 102-, 103-, 104+, 105+, 106+, 107-, 108-, 112-, 113-, 114-, 115-, 116-, 117-, 118+, 119-, 120-, 121-, 122-, 123-, 124-, 125-, 126+, 127+, 128+, 129+, 130-, 131-, 132-, 133-, 134+, 135-, 136+, 137+, 150+, 151-, 152-, 153-, 154-, 155+, 156+/m0/s1
IUPAC Name

20-[[(1S)-4-[[(2S)-6-amino-1-[[(4R, 7S, 10S, 13S, 16S, 19R)-4-[[(2S)-1-[[(2S, 3R)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2R)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-4-amino-1-[[(2S)-1-[[2-[(2S)-2-[[(2S, 3S)-1-[[(2R)-1-[(2R)-2-[(2R)-2-[[(2R, 3S)-1-[[(2R)-4-amino-1-[[(2R)-1-[[2-[[(2R)-1-[[(2R)-4-amino-1-[[(2R, 3S)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-1, 4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1, 4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1, 4-dioxobutan-2-yl]amino]-1, 4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1, 5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-16-(2-amino-2-oxoethyl)-7, 13-bis[(1R)-1-hydroxyethyl]-10-methyl-6, 9, 12, 15, 18-pentaoxo-1, 2-dithia-5, 8, 11, 14, 17-pentazacycloicos-19-yl]amino]-1-oxohexan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-20-oxoicosanoic acid
Molecular Formula

C194H312N54O59S2
Molecular Weight

4409
Monoisotopic Mass

4406.2515111
Polar Area

1880
Complexity

10800
XLogP

-12.5
Heavy Atom Count

309
Hydrogen Bond Donor Count

60
Hydrogen Bond Acceptor Count

65
Rotatable Bond Count

137
Physical Appearance

Fine White Lyophilized Powder
Stability

Lyophilized protein is to be stored at -20°C. It is recommended to aliquot the reconstituted (dissolved) protein into several discrete vials in order to avoid repeated freezing and thawing. Reconstituted protein can be stored at 4°C

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