General Information of the Compound
| Compound ID |
CP0417399
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| Compound Name |
(3S)-4-[[2-[[(2S,3S)-1-[1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-4-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C204H331N63O53S
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| Molecular Weight |
4546.347
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N1CCc2ccccc2C1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(N)=O
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| InChI |
InChI=1S/C204H331N63O53S/c1-18-109(12)162(262-156(280)99-231-171(291)147(95-157(281)282)256-193(313)149(100-268)259-169(289)125(212)93-119-97-225-103-232-119)200(320)267-85-72-118-39-19-20-40-124(118)164(267)199(319)266-163(113(16)271)198(318)258-148(96-158(283)284)191(311)261-151(102-270)194(314)254-145(92-117-58-66-123(275)67-59-117)189(309)260-150(101-269)192(312)244-135(50-37-83-228-203(221)222)181(301)252-143(90-115-54-62-121(273)63-55-115)187(307)243-133(48-35-81-226-201(217)218)177(297)238-128(43-23-30-76-207)174(294)246-138(69-71-153(214)277)183(303)247-139(73-86-321-17)172(292)234-112(15)168(288)263-159(106(6)7)195(315)248-131(46-26-33-79-210)176(296)239-130(45-25-32-78-209)178(298)253-144(91-116-56-64-122(274)65-57-116)188(308)250-141(88-105(4)5)185(305)235-110(13)166(286)233-111(14)167(287)264-160(107(8)9)197(317)257-140(87-104(2)3)170(290)230-98-155(279)236-127(42-22-29-75-206)173(293)240-134(49-36-82-227-202(219)220)180(300)251-142(89-114-52-60-120(272)61-53-114)186(306)242-129(44-24-31-77-208)175(295)245-137(68-70-152(213)276)182(302)241-136(51-38-84-229-204(223)224)184(304)265-161(108(10)11)196(316)249-132(47-27-34-80-211)179(299)255-146(94-154(215)278)190(310)237-126(165(216)285)41-21-28-74-205/h19-20,39-40,52-67,97,103-113,125-151,159-164,268-275H,18,21-38,41-51,68-96,98-102,205-212H2,1-17H3,(H2,213,276)(H2,214,277)(H2,215,278)(H2,216,285)(H,225,232)(H,230,290)(H,231,291)(H,233,286)(H,234,292)(H,235,305)(H,236,279)(H,237,310)(H,238,297)(H,239,296)(H,240,293)(H,241,302)(H,242,306)(H,243,307)(H,244,312)(H,245,295)(H,246,294)(H,247,303)(H,248,315)(H,249,316)(H,250,308)(H,251,300)(H,252,301)(H,253,298)(H,254,314)(H,255,299)(H,256,313)(H,257,317)(H,258,318)(H,259,289)(H,260,309)(H,261,311)(H,262,280)(H,263,288)(H,264,287)(H,265,304)(H,266,319)(H,281,282)(H,283,284)(H4,217,218,226)(H4,219,220,227)(H4,221,222,228)(H4,223,224,229)/t109-,110-,111-,112-,113+,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-,159-,160-,161-,162-,163-,164?/m0/s1
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| InChIKey |
HBJDJLQFKIPTOG-MSGSXHLUSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound