Depelestat

Structural Information

Molecular Formula

C₂₈₂H₄₁₂N₇₄O₇₅S₆

SMILES

CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@H]3CSSC[C@H]4C(=O)N[C@H](C(=O)NCC(=O)N[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](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N5CCC[C@H]5C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N4)CC6=CC=C(C=C6)O)CC7=CC=CC=C7)CC(C)C)C(C)C)NC(=O)[C@@H](NC(=O)CNC(=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](NC(=O)[C@@H]8CCCN8C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC3=O)[C@@H](C)CC)C)CC9=CC=CC=C9)CC2=CC=CC=C2)CCCNC(=N)N)CC2=CNC3=CC=CC=C32)C)CC2=CC=CC=C2)CC(=O)O)C)C(C)C)CCCCN)CCCCN)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N1)CC(C)C)CC(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)N)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)O)CC1=CC=C(C=C1)O)CCC(=O)O)CCCNC(=N)N)CCC(=O)O)CCCCN)CCC(=O)O)CO)CC1=CC=C(C=C1)O)CC1=CC=CC=C1)CCCCN)CC(=O)N)CC(=O)N)CCC(=O)N)CCCNC(=N)N)C(C)C

InChI

InChI=1S/C282H412N74O75S6/c1-21-150(15)229-273(424)312-154(19)232(383)328-185(117-157-58-30-24-31-59-157)255(406)339-196(123-160-64-36-27-37-65-160)277(428)353-110-52-76-205(353)267(418)324-177(74-50-108-300-282(296)297)246(397)332-189(124-164-129-301-170-67-39-38-66-168(164)170)250(401)310-153(18)231(382)327-184(116-156-56-28-23-29-57-156)253(404)334-193(128-224(380)381)251(402)311-155(20)234(385)347-225(146(7)8)270(421)325-171(68-40-44-102-283)236(387)304-132-215(367)313-173(69-41-45-103-284)242(393)344-202-142-436-435-141-201-262(413)319-176(73-49-107-299-281(294)295)244(395)321-180(95-100-222(376)377)248(399)330-188(121-163-84-90-167(360)91-85-163)257(408)342-198(241(392)307-135-218(370)346-228(149(13)14)278(429)356-113-55-79-208(356)279(430)431)138-432-434-140-200(341-233(384)152(17)309-235(386)169(287)92-98-220(372)373)263(414)333-192(127-212(291)364)259(410)337-194(115-145(5)6)275(426)355-112-54-78-207(355)269(420)351-230(151(16)22-2)274(425)349-227(148(11)12)271(422)326-172(72-48-106-298-280(292)293)237(388)308-136-219(371)352-109-51-75-204(352)266(417)345-203(265(416)350-229)143-437-433-139-199(316-214(366)131-302-213(365)130-303-239(390)183(119-161-80-86-165(358)87-81-161)335-268(419)206-77-53-111-354(206)276(427)195(122-159-62-34-26-35-63-159)338-252(403)182(114-144(3)4)336-272(423)226(147(9)10)348-264(202)415)261(412)320-178(93-97-209(288)361)238(389)305-133-216(368)314-190(125-210(289)362)240(391)306-134-217(369)315-191(126-211(290)363)258(409)318-175(71-43-47-105-286)245(396)329-186(118-158-60-32-25-33-61-158)254(405)331-187(120-162-82-88-166(359)89-83-162)256(407)340-197(137-357)260(411)323-179(94-99-221(374)375)247(398)317-174(70-42-46-104-285)243(394)322-181(249(400)343-201)96-101-223(378)379/h23-39,56-67,80-91,129,144-155,169,171-208,225-230,301,357-360H,21-22,40-55,68-79,92-128,130-143,283-287H2,1-20H3,(H2,288,361)(H2,289,362)(H2,290,363)(H2,291,364)(H,302,365)(H,303,390)(H,304,387)(H,305,389)(H,306,391)(H,307,392)(H,308,388)(H,309,386)(H,310,401)(H,311,402)(H,312,424)(H,313,367)(H,314,368)(H,315,369)(H,316,366)(H,317,398)(H,318,409)(H,319,413)(H,320,412)(H,321,395)(H,322,394)(H,323,411)(H,324,418)(H,325,421)(H,326,422)(H,327,382)(H,328,383)(H,329,396)(H,330,399)(H,331,405)(H,332,397)(H,333,414)(H,334,404)(H,335,419)(H,336,423)(H,337,410)(H,338,403)(H,339,406)(H,340,407)(H,341,384)(H,342,408)(H,343,400)(H,344,393)(H,345,417)(H,346,370)(H,347,385)(H,348,415)(H,349,425)(H,350,416)(H,351,420)(H,372,373)(H,374,375)(H,376,377)(H,378,379)(H,380,381)(H,430,431)(H4,292,293,298)(H4,294,295,299)(H4,296,297,300)/t150-,151-,152-,153-,154-,155-,169-,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-,196-,197-,198-,199-,200-,201-,202-,203-,204-,205-,206-,207-,208-,225-,226-,227-,228-,229-,230-/m0/s1

InChIKey

CARVNSROHCBVAO-BUGJESOBSA-N

Compound name

(2S)-1-[(2S)-2-[[2-[[(1R,2aS,4S,8aS,11aS,13S,14aS,16S,17aR,19S,20aS,22S,26aS,28S,29aS,31S,32aS,34R,35aS,38aS,39R,41aS,42S,44aS,45S,47aS,48S,50aS,51R,54S,56aS,57S,59aS,60S,62aS,63S,65aS,66S,69S,72S,75S,81S,87S,90R,99S)-20a,26a,57,72-tetrakis(4-aminobutyl)-34-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]propanoyl]amino]-31,75,81-tris(2-amino-2-oxoethyl)-87-(3-amino-3-oxopropyl)-8a,38a,56a,59a,69-pentabenzyl-19,65a-bis[(2S)-butan-2-yl]-13,47a,48-tris(3-carbamimidamidopropyl)-45,54,60-tris(2-carboxyethyl)-35a-(carboxymethyl)-63-(hydroxymethyl)-42,66,99-tris[(4-hydroxyphenyl)methyl]-44a-(1H-indol-3-ylmethyl)-32a,41a,62a-trimethyl-11a,28-bis(2-methylpropyl)-1a,3,7a,9,10a,12,13a,15,16a,18,19a,21,22a,25a,27,28a,30,31a,33,34a,37a,40a,41,43a,44,46a,47,49a,50,53,55a,56,58a,59,61a,62,64a,65,67a,68,71,74,77,80,83,86,89,92,95,98-pentacontaoxo-14a,16,29a-tri(propan-2-yl)-36,37,69a,70a,73a,74a-hexathia-a,2,6a,8,9a,11,12a,14,15a,17,18a,20,21a,24a,26,27a,29,30a,32,33a,36a,39a,40,42a,43,45a,46,48a,49,52,54a,55,57a,58,60a,61,63a,64,66a,67,70,73,76,79,82,85,88,91,94,97-pentacontazaheptacyclo[88.77.4.451,117.04,8.022,26.0102,106.0150,154]pentaheptacontahectane-39-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid

Related CIDs

• CID 56841753