Schembl29540128

Structural Information

Molecular Formula

C₁₇₅H₂₈₈N₅₀O₄₇

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]([C@@H](C)CC)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

InChI

InChI=1S/C175H288N50O47/c1-28-91(20)139(198-98(27)227)170(269)210-115(55-63-134(236)237)149(248)196-95(24)145(244)201-111(51-59-129(180)231)153(252)205-113(53-61-131(182)233)157(256)217-125(77-101-80-189-82-194-101)165(264)215-121(73-87(12)13)163(262)213-120(72-86(10)11)162(261)207-114(54-62-132(183)234)156(255)212-122(74-88(14)15)167(266)225-142(97(26)226)173(272)223-138(90(18)19)169(268)220-124(76-100-79-192-104-40-32-31-39-103(100)104)147(246)193-81-133(235)221-140(92(21)29-2)171(270)208-107(42-34-36-66-177)150(249)204-112(52-60-130(181)232)155(254)211-118(70-84(6)7)161(260)206-110(50-58-128(179)230)148(247)195-94(23)144(243)200-109(44-38-68-191-175(187)188)158(257)224-141(93(22)30-3)172(271)219-117(69-83(4)5)159(258)197-96(25)146(245)222-137(89(16)17)168(267)209-116(56-64-135(238)239)154(253)202-108(43-37-67-190-174(185)186)152(251)216-123(75-99-45-47-102(228)48-46-99)164(263)214-119(71-85(8)9)160(259)203-106(41-33-35-65-176)151(250)218-126(78-136(240)241)166(265)199-105(143(184)242)49-57-127(178)229/h31-32,39-40,45-48,79-80,82-97,105-126,137-142,192,226,228H,28-30,33-38,41-44,49-78,81,176-177H2,1-27H3,(H2,178,229)(H2,179,230)(H2,180,231)(H2,181,232)(H2,182,233)(H2,183,234)(H2,184,242)(H,189,194)(H,193,246)(H,195,247)(H,196,248)(H,197,258)(H,198,227)(H,199,265)(H,200,243)(H,201,244)(H,202,253)(H,203,259)(H,204,249)(H,205,252)(H,206,260)(H,207,261)(H,208,270)(H,209,267)(H,210,269)(H,211,254)(H,212,255)(H,213,262)(H,214,263)(H,215,264)(H,216,251)(H,217,256)(H,218,250)(H,219,271)(H,220,268)(H,221,235)(H,222,245)(H,223,272)(H,224,257)(H,225,266)(H,236,237)(H,238,239)(H,240,241)(H4,185,186,190)(H4,187,188,191)/t91-,92-,93-,94-,95-,96-,97+,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,137-,138-,139-,140-,141-,142-/m0/s1

InChIKey

NGYMMMXRKWBJCL-LGSQQRIGSA-N

Compound name

(4S)-4-[[(2S,3S)-2-acetamido-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-[[(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-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 16131787