General Information of the Compound
| Compound ID |
CP0399287
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| Compound Name |
(3S)-4-[[2-[[(2S,3S)-1-[[(2S)-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-carbamimidamido-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-carbamimidamido-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-carbamimidamido-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-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]-methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-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 |
C204H333N63O53S
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| Molecular Weight |
4548.363
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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)N[C@@H](Cc1ccccc1)C(=O)N(C)[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/C204H333N63O53S/c1-19-110(12)163(263-157(280)100-231-171(291)147(96-158(281)282)256-193(313)150(101-268)260-169(289)125(212)94-120-98-225-104-232-120)198(318)259-149(93-115-41-21-20-22-42-115)200(320)267(17)164(114(16)271)199(319)258-148(97-159(283)284)191(311)262-152(103-270)194(314)254-145(92-119-60-68-124(275)69-61-119)189(309)261-151(102-269)192(312)244-135(52-39-84-228-203(221)222)181(301)252-143(90-117-56-64-122(273)65-57-117)187(307)243-133(50-37-82-226-201(217)218)177(297)238-128(45-25-32-77-207)174(294)246-138(71-73-154(214)277)183(303)247-139(74-86-321-18)172(292)234-113(15)168(288)264-160(107(6)7)195(315)248-131(48-28-35-80-210)176(296)239-130(47-27-34-79-209)178(298)253-144(91-118-58-66-123(274)67-59-118)188(308)250-141(88-106(4)5)185(305)235-111(13)166(286)233-112(14)167(287)265-161(108(8)9)197(317)257-140(87-105(2)3)170(290)230-99-156(279)236-127(44-24-31-76-206)173(293)240-134(51-38-83-227-202(219)220)180(300)251-142(89-116-54-62-121(272)63-55-116)186(306)242-129(46-26-33-78-208)175(295)245-137(70-72-153(213)276)182(302)241-136(53-40-85-229-204(223)224)184(304)266-162(109(10)11)196(316)249-132(49-29-36-81-211)179(299)255-146(95-155(215)278)190(310)237-126(165(216)285)43-23-30-75-205/h20-22,41-42,54-69,98,104-114,125-152,160-164,268-275H,19,23-40,43-53,70-97,99-103,205-212H2,1-18H3,(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,258,319)(H,259,318)(H,260,289)(H,261,309)(H,262,311)(H,263,280)(H,264,288)(H,265,287)(H,266,304)(H,281,282)(H,283,284)(H4,217,218,226)(H4,219,220,227)(H4,221,222,228)(H4,223,224,229)/t110-,111-,112-,113-,114+,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-,152-,160-,161-,162-,163-,164-/m0/s1
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| InChIKey |
FPVXAUDYKDRVNM-RTJRHOEESA-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