Bt5528

Structural Information

Molecular Formula

C₂₀₁H₃₁₅N₅₃O₅₂S₃

SMILES

CC[C@@H](C)[C@H]([C@H](CC(=O)N1CCC[C@@H]1[C@H]([C@H](C)C(=O)N[C@@H](C)[C@@H](C2=CC=CC=C2)O)OC)OC)N(C)C(=O)[C@@H](C(C)C)NC(=O)[C@@H](C(C)C)N(C)C(=O)OCC3=CC=C(C=C3)NC(=O)[C@@H](CCCNC(=O)N)NC(=O)[C@@H](C(C)C)NC(=O)CCCC(=O)NCCC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN=C(N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H]4CSCCC(=O)N5CN6CN(C5)C(=O)CCSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]7CCCN7C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CSCCC6=O)NC(=O)[C@@H](NC(=O)[C@@H]8CCCN8C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]9C[C@H](CN9C4=O)O)CC(C)C)C(C)C)CC(=O)N)CC(C)C)CC(C)C)CC1=CNC=N1)CC(=O)O)CC1=CNC2=CC=CC=C21)CCCCN=C(N)N)C(=O)N

InChI

InChI=1S/C201H315N53O52S3/c1-34-117(16)172(147(304-32)88-156(264)251-73-46-56-143(251)174(305-33)118(17)176(280)217-119(18)173(278)122-49-36-35-37-50-122)246(30)197(301)170(115(12)13)235-193(297)171(116(14)15)247(31)201(303)306-102-121-61-63-124(64-62-121)218-178(282)131(55-45-71-213-200(208)302)221-191(295)168(113(8)9)233-150(258)60-44-59-149(257)210-72-65-152(260)237(21)93-158(266)239(23)95-160(268)241(25)97-162(270)243(27)99-164(272)245(29)101-165(273)244(28)100-163(271)242(26)98-161(269)240(24)96-159(267)238(22)94-157(265)236(20)92-151(259)216-120(19)177(281)219-129(53-40-42-69-211-198(204)205)179(283)224-136(86-166(274)275)185(289)232-142-105-309-78-68-155(263)250-108-248-107-249(109-250)154(262)67-77-308-104-141(231-182(286)133(80-111(4)5)225-188(292)144-57-48-75-253(144)195(299)139(85-148(202)256)229-192(296)169(114(10)11)234-186(290)134(81-112(6)7)226-190(294)146-84-126(255)91-254(146)196(142)300)187(291)222-132(79-110(2)3)181(285)228-138(83-125-90-209-106-215-125)194(298)252-74-47-58-145(252)189(293)227-137(87-167(276)277)184(288)223-135(82-123-89-214-128-52-39-38-51-127(123)128)183(287)220-130(54-41-43-70-212-199(206)207)180(284)230-140(175(203)279)103-307-76-66-153(248)261/h35-39,49-52,61-64,89-90,106,110-120,126,129-147,168-174,214,255,278H,34,40-48,53-60,65-88,91-105,107-109H2,1-33H3,(H2,202,256)(H2,203,279)(H,209,215)(H,210,257)(H,216,259)(H,217,280)(H,218,282)(H,219,281)(H,220,287)(H,221,295)(H,222,291)(H,223,288)(H,224,283)(H,225,292)(H,226,294)(H,227,293)(H,228,285)(H,229,296)(H,230,284)(H,231,286)(H,232,289)(H,233,258)(H,234,290)(H,235,297)(H,274,275)(H,276,277)(H4,204,205,211)(H4,206,207,212)(H3,208,213,302)/t117-,118+,119+,120+,126-,129+,130+,131-,132+,133+,134+,135+,136+,137+,138+,139+,140+,141+,142+,143-,144+,145+,146+,147+,168-,169+,170-,171-,172-,173+,174+/m1/s1

InChIKey

YZUGAHYDHBVJAU-KCKBOPTCSA-N

Compound name

(3S)-4-[[(9R,13R,15S,18S,21S,24S,30S,33S,36R,39S,42S,48S,51S,54S,57S,60R)-24-(2-amino-2-oxoethyl)-60-carbamoyl-51-(carboxymethyl)-57-[4-(diaminomethylideneamino)butyl]-13-hydroxy-42-(1H-imidazol-4-ylmethyl)-54-(1H-indol-3-ylmethyl)-18,33,39-tris(2-methylpropyl)-4,10,16,19,22,25,31,34,37,40,43,49,52,55,58,65,68-heptadecaoxo-21-propan-2-yl-7,62,71-trithia-1,3,11,17,20,23,26,32,35,38,41,44,50,53,56,59,66-heptadecazahexacyclo[34.31.5.13,66.011,15.026,30.044,48]triheptacontan-9-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-[[5-[[(2R)-1-[[(2R)-5-(carbamoylamino)-1-[4-[[[(2R)-1-[[(2R)-1-[[(3S,4R,5R)-1-[(2R)-2-[(1S,2S)-3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoyl]amino]propanoyl-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]propanoyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]-4-oxobutanoic acid

Related CIDs

• CID 166177190