Insulin tregopil [inn]

Structural Information

Molecular Formula

C₂₆₇H₄₀₁N₆₅O₈₂S₆

SMILES

CC[C@H](C)[C@H]1C(=O)N[C@H]2CSSC[C@@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)CO)CC(C)C)CC3=CC=C(C=C3)O)CCC(=O)N)CC(C)C)CCC(=O)O)CC(=O)N)CC4=CC=C(C=C4)O)C(=O)N[C@@H](CC(=O)N)C(=O)O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC5=CC=CC=C5)C(=O)N[C@@H](CC6=CC=CC=C6)C(=O)N[C@@H](CC7=CC=C(C=C7)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N8CCC[C@H]8C(=O)N[C@@H](CCCCNC(=O)CCOCCOCCOCCOC)C(=O)N[C@@H]([C@@H](C)O)C(=O)O)C(C)C)CC(C)C)CC9=CC=C(C=C9)O)CC(C)C)C)CCC(=O)O)C(C)C)CC(C)C)CC2=CNC=N2)CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC2=CNC=N2)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC2=CC=CC=C2)N)C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CO)[C@@H](C)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)CN

InChI

InChI=1S/C267H401N65O82S6/c1-30-140(23)215(323-203(350)113-268)262(404)327-214(139(21)22)258(400)298-168(76-83-210(360)361)227(369)292-165(72-79-198(272)345)231(373)318-192-125-418-419-126-193-253(395)315-187(120-334)250(392)304-171(97-132(7)8)235(377)305-177(104-149-54-62-155(339)63-55-149)238(380)293-163(70-77-196(270)343)228(370)300-170(96-131(5)6)233(375)295-167(75-82-209(358)359)230(372)312-183(110-199(273)346)245(387)308-179(106-151-58-66-157(341)67-59-151)241(383)319-191(252(394)314-185(265(407)408)112-201(275)348)124-417-416-123-190(224(366)283-116-204(351)288-162(73-80-207(354)355)226(368)291-160(52-43-86-281-267(276)277)222(364)282-117-205(352)289-175(102-147-47-37-33-38-48-147)237(379)307-176(103-148-49-39-34-40-50-148)240(382)309-180(107-152-60-68-158(342)69-61-152)248(390)330-218(144(27)337)264(406)332-87-44-53-195(332)256(398)296-161(232(374)331-219(145(28)338)266(409)410)51-41-42-85-280-202(349)84-88-412-91-92-414-94-93-413-90-89-411-29)321-260(402)213(138(19)20)326-246(388)173(99-134(11)12)302-239(381)178(105-150-56-64-156(340)65-57-150)306-234(376)169(95-130(3)4)299-220(362)142(25)287-225(367)166(74-81-208(356)357)297-257(399)212(137(17)18)325-247(389)174(100-135(13)14)303-243(385)182(109-154-115-279-129-286-154)311-249(391)186(119-333)290-206(353)118-284-223(365)189(122-415-420-127-194(320-254(192)396)255(397)329-217(143(26)336)263(405)316-188(121-335)251(393)328-216(141(24)31-2)261(403)322-193)317-236(378)172(98-133(9)10)301-242(384)181(108-153-114-278-128-285-153)310-229(371)164(71-78-197(271)344)294-244(386)184(111-200(274)347)313-259(401)211(136(15)16)324-221(363)159(269)101-146-45-35-32-36-46-146/h32-40,45-50,54-69,114-115,128-145,159-195,211-219,333-342H,30-31,41-44,51-53,70-113,116-127,268-269H2,1-29H3,(H2,270,343)(H2,271,344)(H2,272,345)(H2,273,346)(H2,274,347)(H2,275,348)(H,278,285)(H,279,286)(H,280,349)(H,282,364)(H,283,366)(H,284,365)(H,287,367)(H,288,351)(H,289,352)(H,290,353)(H,291,368)(H,292,369)(H,293,380)(H,294,386)(H,295,375)(H,296,398)(H,297,399)(H,298,400)(H,299,362)(H,300,370)(H,301,384)(H,302,381)(H,303,385)(H,304,392)(H,305,377)(H,306,376)(H,307,379)(H,308,387)(H,309,382)(H,310,371)(H,311,391)(H,312,372)(H,313,401)(H,314,394)(H,315,395)(H,316,405)(H,317,378)(H,318,373)(H,319,383)(H,320,396)(H,321,402)(H,322,403)(H,323,350)(H,324,363)(H,325,389)(H,326,388)(H,327,404)(H,328,393)(H,329,397)(H,330,390)(H,331,374)(H,354,355)(H,356,357)(H,358,359)(H,360,361)(H,407,408)(H,409,410)(H4,276,277,281)/t140-,141-,142-,143+,144+,145+,159-,160-,161-,162-,163-,164-,165-,166-,167-,168-,169-,170-,171-,172-,173-,174-,175-,176-,177-,178-,179-,180-,181-,182-,183-,184-,185-,186-,187-,188-,189-,190-,191-,192-,193-,194-,195-,211-,212-,213-,214-,215-,216-,217-,218-,219-/m0/s1

InChIKey

GFEUVUBEKDDAHT-QNDXFWAVSA-N

Compound name

(4S)-4-[[2-[[(1R,6R,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42R,47R,50S,53S,56S,59S,62S,65S,68S,71S,74R,77S,80S,83S,88R)-88-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]-6-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-methylpentanoyl]amino]-47-[[(1S)-3-amino-1-carboxy-3-oxopropyl]carbamoyl]-53-(2-amino-2-oxoethyl)-62-(3-amino-3-oxopropyl)-77-[(2S)-butan-2-yl]-24,56-bis(2-carboxyethyl)-83-[(1R)-1-hydroxyethyl]-12,71,80-tris(hydroxymethyl)-33,50,65-tris[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-4-ylmethyl)-27-methyl-18,30,36,59,68-pentakis(2-methylpropyl)-7,10,13,16,19,22,25,28,31,34,37,40,49,52,55,58,61,64,67,70,73,76,79,82,85,87-hexacosaoxo-21,39-di(propan-2-yl)-3,4,44,45,90,91-hexathia-8,11,14,17,20,23,26,29,32,35,38,41,48,51,54,57,60,63,66,69,72,75,78,81,84,86-hexacosazabicyclo[72.11.7]dononacontane-42-carbonyl]amino]acetyl]amino]-5-[[(2S)-5-carbamimidamido-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[(2S)-2-[[(2S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-6-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

Related CIDs

• CID 118984463