Schembl29993864

Structural Information

Molecular Formula

C₂₀₄H₃₀₁N₅₁O₆₄

SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)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](CCCCN)NC(=O)[C@H](CC5=CNC6=CC=CC=C65)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC7=CNC8=CC=CC=C87)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC9=CC=CC=C9)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)C

InChI

InChI=1S/C204H301N51O64/c1-20-102(15)166(202(317)249-146(85-158(213)269)194(309)232-127(54-64-160(272)273)174(289)223-120(43-31-33-69-205)172(287)244-143(82-112-90-215-95-219-112)193(308)239-138(78-108-45-47-113(262)48-46-108)189(304)237-135(74-99(9)10)186(301)231-130(57-67-163(278)279)180(295)247-147(86-165(282)283)198(313)254-167(103(16)21-2)203(318)250-148(91-256)169(214)284)253-182(297)125(52-62-155(210)266)227-176(291)129(56-66-162(276)277)230-187(302)136(75-100(11)12)238-191(306)141(80-110-88-217-118-41-29-26-38-115(110)118)241-178(293)122(49-59-152(207)263)225-173(288)126(53-63-159(270)271)222-170(285)104(17)220-183(298)132(71-96(3)4)234-177(292)124(51-61-154(209)265)228-184(299)133(72-97(5)6)235-171(286)121(44-32-34-70-206)224-190(305)140(79-109-87-216-117-40-28-25-37-114(109)117)243-195(310)144(83-156(211)267)246-196(311)145(84-157(212)268)245-192(307)142(81-111-89-218-119-42-30-27-39-116(111)119)242-179(294)123(50-60-153(208)264)226-175(290)128(55-65-161(274)275)229-185(300)134(73-98(7)8)236-188(303)137(76-101(13)14)248-204(319)168(105(18)260)255-197(312)139(77-107-35-23-22-24-36-107)240-201(316)151(94-259)251-181(296)131(58-68-164(280)281)233-200(315)150(93-258)252-199(314)149(92-257)221-106(19)261/h22-30,35-42,45-48,87-90,95-105,120-151,166-168,216-218,256-260,262H,20-21,31-34,43-44,49-86,91-94,205-206H2,1-19H3,(H2,207,263)(H2,208,264)(H2,209,265)(H2,210,266)(H2,211,267)(H2,212,268)(H2,213,269)(H2,214,284)(H,215,219)(H,220,298)(H,221,261)(H,222,285)(H,223,289)(H,224,305)(H,225,288)(H,226,290)(H,227,291)(H,228,299)(H,229,300)(H,230,302)(H,231,301)(H,232,309)(H,233,315)(H,234,292)(H,235,286)(H,236,303)(H,237,304)(H,238,306)(H,239,308)(H,240,316)(H,241,293)(H,242,294)(H,243,310)(H,244,287)(H,245,307)(H,246,311)(H,247,295)(H,248,319)(H,249,317)(H,250,318)(H,251,296)(H,252,314)(H,253,297)(H,254,313)(H,255,312)(H,270,271)(H,272,273)(H,274,275)(H,276,277)(H,278,279)(H,280,281)(H,282,283)/t102-,103-,104-,105+,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-,145-,146-,147-,148-,149-,150-,151-,166-,167-,168-/m0/s1

InChIKey

DOFYRPNVVSXGLW-FXEVSJAOSA-N

Compound name

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

Related CIDs

• CID 16197463