Schembl30574248

Structural Information

Molecular Formula

C₂₀₄H₃₁₄N₅₆O₅₃S

SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)CNC(=O)[C@@H]4CCCN4C(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC5=CC=C(C=C5)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC6=CNC7=CC=CC=C76)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC8=CC=CC=C8)NC(=O)[C@H](CC9=CNC1=CC=CC=C19)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCCNC(=N)N)N

InChI

InChI=1S/C204H314N56O53S/c1-18-110(14)166(257-181(292)134(65-69-155(211)265)231-169(280)123(209)45-36-77-220-202(213)214)197(308)240-129(51-31-35-76-208)180(291)256-167(111(15)19-2)198(309)251-145(91-117-98-224-125-47-27-25-44-122(117)125)189(300)245-142(87-113-41-22-21-23-42-113)186(297)237-133(64-68-154(210)264)177(288)247-147(93-156(212)266)191(302)236-131(53-38-79-222-204(217)218)173(284)234-130(52-37-78-221-203(215)216)174(285)239-136(72-82-314-17)179(290)233-128(50-30-34-75-207)175(286)246-144(90-116-97-223-124-46-26-24-43-121(116)124)188(299)235-127(49-29-33-74-206)172(283)232-126(48-28-32-73-205)170(281)225-100-157(267)229-132(66-70-160(270)271)176(287)241-137(83-105(4)5)184(295)249-149(95-163(276)277)192(303)238-135(67-71-161(272)273)178(289)242-140(86-108(10)11)193(304)255-165(109(12)13)196(307)250-143(89-115-58-62-120(263)63-59-115)187(298)244-138(84-106(6)7)182(293)243-139(85-107(8)9)183(294)248-148(94-162(274)275)171(282)227-102-159(269)259-80-39-54-152(259)194(305)226-101-158(268)230-141(88-114-56-60-119(262)61-57-114)185(296)253-150(96-164(278)279)200(311)260-81-40-55-153(260)195(306)258-168(112(16)20-3)199(310)252-146(92-118-99-219-104-228-118)190(301)254-151(103-261)201(312)313/h21-27,41-44,46-47,56-63,97-99,104-112,123,126-153,165-168,223-224,261-263H,18-20,28-40,45,48-55,64-96,100-103,205-209H2,1-17H3,(H2,210,264)(H2,211,265)(H2,212,266)(H,219,228)(H,225,281)(H,226,305)(H,227,282)(H,229,267)(H,230,268)(H,231,280)(H,232,283)(H,233,290)(H,234,284)(H,235,299)(H,236,302)(H,237,297)(H,238,303)(H,239,285)(H,240,308)(H,241,287)(H,242,289)(H,243,293)(H,244,298)(H,245,300)(H,246,286)(H,247,288)(H,248,294)(H,249,295)(H,250,307)(H,251,309)(H,252,310)(H,253,296)(H,254,301)(H,255,304)(H,256,291)(H,257,292)(H,258,306)(H,270,271)(H,272,273)(H,274,275)(H,276,277)(H,278,279)(H,312,313)(H4,213,214,220)(H4,215,216,221)(H4,217,218,222)/t110-,111-,112-,123-,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-,152-,153-,165-,166-,167-,168-/m0/s1

InChIKey

FBLMHWWBPHADGI-REMSOQBXSA-N

Compound name

(4S)-4-[[2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]hexanoyl]amino]acetyl]amino]-5-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[2-[(2S)-2-[[2-[[(2S)-1-[[(2S)-3-carboxy-1-[(2S)-2-[[(2S,3S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

Related CIDs

• CID 71597581