General Information of the Compound
| Compound ID |
CP0437597
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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]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C200H329N61O53S
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| Molecular Weight |
4468.273
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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](C)N)C(=O)N[C@@H](Cc1ccccc1)C(=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](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(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](CCCN=C(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](CCCN=C(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/C200H329N61O53S/c1-19-107(12)159(257-153(274)98-226-167(285)144(95-154(275)276)250-190(308)146(99-262)254-162(280)108(13)208)195(313)252-142(89-113-41-21-20-22-42-113)188(306)261-160(112(17)265)196(314)253-145(96-155(277)278)187(305)256-148(101-264)191(309)248-141(93-117-60-68-121(269)69-61-117)185(303)255-147(100-263)189(307)238-131(52-39-84-223-199(217)218)177(295)246-139(91-115-56-64-119(267)65-57-115)183(301)237-129(50-37-82-221-197(213)214)173(291)232-124(45-25-32-77-203)170(288)240-134(71-73-150(210)271)179(297)241-135(74-86-315-18)168(286)228-111(16)165(283)258-156(104(6)7)192(310)242-127(48-28-35-80-206)172(290)233-126(47-27-34-79-205)174(292)247-140(92-116-58-66-120(268)67-59-116)184(302)244-137(88-103(4)5)181(299)229-109(14)163(281)227-110(15)164(282)259-157(105(8)9)194(312)251-136(87-102(2)3)166(284)225-97-152(273)230-123(44-24-31-76-202)169(287)234-130(51-38-83-222-198(215)216)176(294)245-138(90-114-54-62-118(266)63-55-114)182(300)236-125(46-26-33-78-204)171(289)239-133(70-72-149(209)270)178(296)235-132(53-40-85-224-200(219)220)180(298)260-158(106(10)11)193(311)243-128(49-29-36-81-207)175(293)249-143(94-151(211)272)186(304)231-122(161(212)279)43-23-30-75-201/h20-22,41-42,54-69,102-112,122-148,156-160,262-269H,19,23-40,43-53,70-101,201-208H2,1-18H3,(H2,209,270)(H2,210,271)(H2,211,272)(H2,212,279)(H,225,284)(H,226,285)(H,227,281)(H,228,286)(H,229,299)(H,230,273)(H,231,304)(H,232,291)(H,233,290)(H,234,287)(H,235,296)(H,236,300)(H,237,301)(H,238,307)(H,239,289)(H,240,288)(H,241,297)(H,242,310)(H,243,311)(H,244,302)(H,245,294)(H,246,295)(H,247,292)(H,248,309)(H,249,293)(H,250,308)(H,251,312)(H,252,313)(H,253,314)(H,254,280)(H,255,303)(H,256,305)(H,257,274)(H,258,283)(H,259,282)(H,260,298)(H,261,306)(H,275,276)(H,277,278)(H4,213,214,221)(H4,215,216,222)(H4,217,218,223)(H4,219,220,224)/t107-,108-,109-,110-,111-,112+,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-,156-,157-,158-,159-,160-/m0/s1
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| InChIKey |
LCOUBWUDRGGCGI-ZLJMERCXSA-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