Schembl30526311

Structural Information

Molecular Formula

C₁₈₈H₂₈₀N₄₈O₅₈

SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC5=CNC6=CC=CC=C65)C(=O)N[C@@H](CC7=CC=CC=C7)C(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CC8=CN=CN8)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)NC(=O)C

InChI

InChI=1S/C188H280N48O58/c1-19-95(15)154(236-183(289)128(71-94(13)14)223-186(292)139(87-239)234-177(283)132(76-103-84-199-88-203-103)231-188(294)155(96(16)20-2)235-182(288)123(66-89(3)4)205-98(18)240)187(293)217-121(53-63-152(258)259)165(271)212-120(52-62-151(256)257)169(275)233-138(86-238)184(290)216-115(47-57-143(194)244)166(272)228-134(78-145(196)246)178(284)213-114(46-56-142(193)243)162(268)208-112(44-54-140(191)241)160(266)210-116(48-58-147(248)249)163(269)206-110(42-30-32-64-189)159(265)227-133(77-144(195)245)179(285)215-117(49-59-148(250)251)164(270)209-113(45-55-141(192)242)161(267)211-118(50-60-149(252)253)167(273)219-125(68-91(7)8)172(278)221-124(67-90(5)6)171(277)214-119(51-61-150(254)255)168(274)220-126(69-92(9)10)174(280)230-136(80-153(260)261)181(287)207-111(43-31-33-65-190)158(264)224-129(73-100-81-200-107-39-27-24-36-104(100)107)170(276)204-97(17)157(263)232-137(85-237)185(291)222-127(70-93(11)12)173(279)225-131(75-102-83-202-109-41-29-26-38-106(102)109)176(282)229-135(79-146(197)247)180(286)226-130(74-101-82-201-108-40-28-25-37-105(101)108)175(281)218-122(156(198)262)72-99-34-22-21-23-35-99/h21-29,34-41,81-84,88-97,110-139,154-155,200-202,237-239H,19-20,30-33,42-80,85-87,189-190H2,1-18H3,(H2,191,241)(H2,192,242)(H2,193,243)(H2,194,244)(H2,195,245)(H2,196,246)(H2,197,247)(H2,198,262)(H,199,203)(H,204,276)(H,205,240)(H,206,269)(H,207,287)(H,208,268)(H,209,270)(H,210,266)(H,211,267)(H,212,271)(H,213,284)(H,214,277)(H,215,285)(H,216,290)(H,217,293)(H,218,281)(H,219,273)(H,220,274)(H,221,278)(H,222,291)(H,223,292)(H,224,264)(H,225,279)(H,226,286)(H,227,265)(H,228,272)(H,229,282)(H,230,280)(H,231,294)(H,232,263)(H,233,275)(H,234,283)(H,235,288)(H,236,289)(H,248,249)(H,250,251)(H,252,253)(H,254,255)(H,256,257)(H,258,259)(H,260,261)/t95-,96-,97-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,154-,155-/m0/s1

InChIKey

WCEHIIBREVZSRJ-NXFHXYBGSA-N

Compound name

(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-5-[[(2S)-6-amino-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid

Related CIDs

• CID 16197468