Schembl29394322

Structural Information

Molecular Formula

C₁₇₆H₂₅₈N₄₆O₅₆

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

InChI

InChI=1S/C176H258N46O56/c1-15-88(12)145(222-172(274)119(65-87(10)11)211-175(277)130(81-225)221-167(269)123(193-90(14)226)70-95-78-187-82-191-95)176(278)205-113(48-58-143(244)245)155(257)200-112(47-57-142(242)243)159(261)220-129(80-224)173(275)204-107(42-52-134(182)230)156(258)216-125(72-136(184)232)168(270)201-106(41-51-133(181)229)152(254)196-104(39-49-131(179)227)150(252)198-108(43-53-138(234)235)153(255)194-102(37-25-27-59-177)149(251)215-124(71-135(183)231)169(271)203-109(44-54-139(236)237)154(256)197-105(40-50-132(180)228)151(253)199-110(45-55-140(238)239)157(259)207-116(62-84(4)5)162(264)209-115(61-83(2)3)161(263)202-111(46-56-141(240)241)158(260)208-117(63-85(6)7)164(266)218-127(74-144(246)247)171(273)195-103(38-26-28-60-178)148(250)212-120(67-92-75-188-99-34-22-19-31-96(92)99)160(262)192-89(13)147(249)219-128(79-223)174(276)210-118(64-86(8)9)163(265)213-122(69-94-77-190-101-36-24-21-33-98(94)101)166(268)217-126(73-137(185)233)170(272)214-121(68-93-76-189-100-35-23-20-32-97(93)100)165(267)206-114(146(186)248)66-91-29-17-16-18-30-91/h16-24,29-36,75-78,82-89,102-130,145,188-190,223-225H,15,25-28,37-74,79-81,177-178H2,1-14H3,(H2,179,227)(H2,180,228)(H2,181,229)(H2,182,230)(H2,183,231)(H2,184,232)(H2,185,233)(H2,186,248)(H,187,191)(H,192,262)(H,193,226)(H,194,255)(H,195,273)(H,196,254)(H,197,256)(H,198,252)(H,199,253)(H,200,257)(H,201,270)(H,202,263)(H,203,271)(H,204,275)(H,205,278)(H,206,267)(H,207,259)(H,208,260)(H,209,264)(H,210,276)(H,211,277)(H,212,250)(H,213,265)(H,214,272)(H,215,251)(H,216,258)(H,217,268)(H,218,266)(H,219,249)(H,220,261)(H,221,269)(H,222,274)(H,234,235)(H,236,237)(H,238,239)(H,240,241)(H,242,243)(H,244,245)(H,246,247)/t88-,89-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,145-/m0/s1

InChIKey

NKILXAJNMPPPGZ-NCKUKNLDSA-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-acetamido-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 16197464