Schembl30683162

Structural Information

Molecular Formula

C₂₀₁H₃₃₃N₆₁O₅₆

SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)NCC(=O)N[C@@H](CO)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[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC4=CC=C(C=C4)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N)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

InChI

InChI=1S/C201H333N61O56/c1-31-103(23)159(260-166(286)108(28)228-168(288)120(46-39-71-220-199(213)214)237-182(302)132(76-95(7)8)247-186(306)136(80-99(15)16)251-190(310)142(86-152(211)274)254-189(309)141(85-151(210)273)230-110(30)265)196(316)244-128(59-67-154(276)277)170(290)227-106(26)164(284)234-124(55-63-147(206)269)174(294)240-126(57-65-149(208)271)178(298)253-140(84-113-89-219-92-225-113)188(308)250-135(79-98(13)14)185(305)248-134(78-97(11)12)184(304)242-127(58-66-150(209)272)177(297)246-137(81-100(17)18)192(312)262-161(109(29)264)198(318)259-158(102(21)22)195(315)257-139(83-112-88-223-116-43-34-33-42-115(112)116)167(287)224-90-153(275)231-144(91-263)193(313)238-118(44-35-37-69-202)171(291)239-125(56-64-148(207)270)176(296)245-131(75-94(5)6)183(303)241-123(54-62-146(205)268)169(289)226-105(25)163(283)233-122(48-41-73-222-201(217)218)179(299)261-160(104(24)32-2)197(317)256-130(74-93(3)4)180(300)229-107(27)165(285)258-157(101(19)20)194(314)243-129(60-68-155(278)279)175(295)235-121(47-40-72-221-200(215)216)173(293)252-138(82-111-49-51-114(266)52-50-111)187(307)249-133(77-96(9)10)181(301)236-119(45-36-38-70-203)172(292)255-143(87-156(280)281)191(311)232-117(162(212)282)53-61-145(204)267/h33-34,42-43,49-52,88-89,92-109,117-144,157-161,223,263-264,266H,31-32,35-41,44-48,53-87,90-91,202-203H2,1-30H3,(H2,204,267)(H2,205,268)(H2,206,269)(H2,207,270)(H2,208,271)(H2,209,272)(H2,210,273)(H2,211,274)(H2,212,282)(H,219,225)(H,224,287)(H,226,289)(H,227,290)(H,228,288)(H,229,300)(H,230,265)(H,231,275)(H,232,311)(H,233,283)(H,234,284)(H,235,295)(H,236,301)(H,237,302)(H,238,313)(H,239,291)(H,240,294)(H,241,303)(H,242,304)(H,243,314)(H,244,316)(H,245,296)(H,246,297)(H,247,306)(H,248,305)(H,249,307)(H,250,308)(H,251,310)(H,252,293)(H,253,298)(H,254,309)(H,255,292)(H,256,317)(H,257,315)(H,258,285)(H,259,318)(H,260,286)(H,261,299)(H,262,312)(H,276,277)(H,278,279)(H,280,281)(H4,213,214,220)(H4,215,216,221)(H4,217,218,222)/t103-,104-,105-,106-,107-,108-,109+,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,157-,158-,159-,160-,161-/m0/s1

InChIKey

VPRYIDQJABNUGA-DWWHZKSPSA-N

Compound name

(4S)-4-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-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)-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-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-3-carboxy-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]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-hydroxy-1-oxopropan-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 16131794