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Chemistry

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Also known as: At47873, 2766385-23-1
Molecular Formula
C185H305N49O61
Molecular Weight
4192  g/mol
InChI Key
TVOIUFVYEVVHCS-HJODGROVSA-N

Petrelintide
1 2D Structure

Petrelintide

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
20-[[(1S)-4-[[(2S)-1-[[(3S,6S,9S,15S,23S)-23-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-4-amino-1-[[(2S,3R)-1-[(2S,4S)-2-carbamoyl-4-hydroxypyrrolidin-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]-4-carboxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-carboxy-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-3,9-bis[(1R)-1-hydroxyethyl]-6-methyl-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricos-15-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-20-oxoicosanoic acid
2.1.2 InChI
InChI=1S/C185H305N49O61/c1-22-96(10)149(178(290)220-120(77-94(6)7)165(277)223-128(90-238)171(283)225-129(91-239)172(284)230-147(104(18)243)177(289)214-116(66-70-142(260)261)162(274)227-143(95(8)9)173(285)200-83-136(251)207-125(87-235)168(280)218-122(81-132(187)247)167(279)231-148(105(19)244)181(293)234-85-108(245)80-130(234)150(188)262)233(21)179(291)100(14)201-138(253)86-232(20)180(292)124(79-107-53-41-38-42-54-107)221-169(281)126(88-236)224-170(282)127(89-237)222-159(271)113(59-50-74-198-185(193)194)210-160(272)114(63-67-131(186)246)211-164(276)119(76-93(4)5)216-166(278)121(78-106-51-39-37-40-52-106)217-157(269)111(56-47-62-140(256)257)208-151(263)97(11)203-163(275)118(75-92(2)3)215-158(270)112(58-49-73-197-184(191)192)209-161(273)115(65-69-141(258)259)213-176(288)146(103(17)242)228-152(264)98(12)202-155(267)110-55-45-46-71-195-135(250)82-123(154(266)199-84-137(252)226-144(101(15)240)174(286)204-99(13)153(265)229-145(102(16)241)175(287)212-110)219-156(268)109(57-48-72-196-183(189)190)205-134(249)68-64-117(182(294)295)206-133(248)60-43-35-33-31-29-27-25-23-24-26-28-30-32-34-36-44-61-139(254)255/h37-42,51-54,92-105,108-130,143-149,235-245H,22-36,43-50,55-91H2,1-21H3,(H2,186,246)(H2,187,247)(H2,188,262)(H,195,250)(H,199,266)(H,200,285)(H,201,253)(H,202,267)(H,203,275)(H,204,286)(H,205,249)(H,206,248)(H,207,251)(H,208,263)(H,209,273)(H,210,272)(H,211,276)(H,212,287)(H,213,288)(H,214,289)(H,215,270)(H,216,278)(H,217,269)(H,218,280)(H,219,268)(H,220,290)(H,221,281)(H,222,271)(H,223,277)(H,224,282)(H,225,283)(H,226,252)(H,227,274)(H,228,264)(H,229,265)(H,230,284)(H,231,279)(H,254,255)(H,256,257)(H,258,259)(H,260,261)(H,294,295)(H4,189,190,196)(H4,191,192,197)(H4,193,194,198)/t96-,97-,98-,99-,100-,101+,102+,103+,104+,105+,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,143-,144-,145-,146-,147-,148-,149-/m0/s1
2.1.3 InChI Key
TVOIUFVYEVVHCS-HJODGROVSA-N
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. At47873

2. 2766385-23-1

2.3 Create Date
2025-04-18
3 Chemical and Physical Properties
Molecular Weight 4192 g/mol
Molecular Formula C185H305N49O61
XLogP3-9
Hydrogen Bond Donor Count62
Hydrogen Bond Acceptor Count64
Rotatable Bond Count136
Exact Mass Da
Monoisotopic Mass Da
Topological Polar Surface Area1770
Heavy Atom Count295
Formal Charge0
Complexity10000
Isotope Atom Count0
Defined Atom Stereocenter Count40
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

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