Schembl30148541

Structural Information

Molecular Formula

C₂₀₀H₃₃₈N₆₀O₅₄

SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N)NC(=O)CNC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC3=CN=CN3)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)C

InChI

InChI=1S/C200H338N60O54/c1-37-102(27)157(194(310)238-116(49-43-44-70-201)172(288)232-122(55-64-144(205)267)176(292)241-130(75-93(9)10)184(300)236-119(52-61-141(202)264)170(286)224-106(31)163(279)229-118(51-46-72-219-200(215)216)180(296)259-160(105(30)40-4)196(312)250-129(74-92(7)8)181(297)227-108(33)165(281)255-154(99(21)22)162(212)278)253-151(274)87-221-167(283)136(81-112-85-220-115-48-42-41-47-114(112)115)251-193(309)156(101(25)26)257-198(314)161(110(35)262)260-191(307)135(80-98(19)20)242-177(293)125(58-67-147(208)270)237-185(301)132(77-95(13)14)244-186(302)133(78-96(15)16)245-188(304)137(82-113-86-217-90-223-113)247-178(294)123(56-65-145(206)268)234-173(289)120(53-62-142(203)265)230-164(280)107(32)225-171(287)127(60-69-153(276)277)240-195(311)159(104(29)39-3)258-166(282)109(34)226-169(285)117(50-45-71-218-199(213)214)231-183(299)131(76-94(11)12)243-187(303)134(79-97(17)18)246-189(305)139(84-150(211)273)249-190(306)138(83-149(210)272)248-179(295)124(57-66-146(207)269)235-174(290)121(54-63-143(204)266)233-175(291)126(59-68-148(209)271)239-192(308)155(100(23)24)256-197(313)158(103(28)38-2)254-152(275)88-222-168(284)140(89-261)252-182(298)128(73-91(5)6)228-111(36)263/h41-42,47-48,85-86,90-110,116-140,154-161,220,261-262H,37-40,43-46,49-84,87-89,201H2,1-36H3,(H2,202,264)(H2,203,265)(H2,204,266)(H2,205,267)(H2,206,268)(H2,207,269)(H2,208,270)(H2,209,271)(H2,210,272)(H2,211,273)(H2,212,278)(H,217,223)(H,221,283)(H,222,284)(H,224,286)(H,225,287)(H,226,285)(H,227,297)(H,228,263)(H,229,279)(H,230,280)(H,231,299)(H,232,288)(H,233,291)(H,234,289)(H,235,290)(H,236,300)(H,237,301)(H,238,310)(H,239,308)(H,240,311)(H,241,292)(H,242,293)(H,243,303)(H,244,302)(H,245,304)(H,246,305)(H,247,294)(H,248,295)(H,249,306)(H,250,312)(H,251,309)(H,252,298)(H,253,274)(H,254,275)(H,255,281)(H,256,313)(H,257,314)(H,258,282)(H,259,296)(H,260,307)(H,276,277)(H4,213,214,218)(H4,215,216,219)/t102-,103-,104-,105-,106-,107-,108-,109-,110+,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,154-,155-,156-,157-,158-,159-,160-,161-/m0/s1

InChIKey

KKIWUXXFMVZKMZ-XQLMPBOTSA-N

Compound name

(4S)-4-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S,3S)-1-[[(2S)-6-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

Related CIDs

• CID 16131792