General Information of the Compound
| Compound ID |
CP0427017
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| Compound Name |
(4S)-5-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-5-carbamimidamido-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C185H287N53O56S2
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| Molecular Weight |
4213.78
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)N)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O
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| InChI |
InChI=1S/C185H287N53O56S2/c1-20-91(10)144(175(287)228-124(83-137(191)249)165(277)217-116(64-74-296-19)160(272)222-120(77-89(6)7)168(280)233-145(97(16)239)176(288)219-110(32-24-68-203-185(198)199)153(265)214-112(54-59-134(188)246)156(268)212-109(31-23-67-202-184(196)197)155(267)230-128(181(293)294)81-102-43-51-106(244)52-44-102)232-169(281)122(79-100-39-47-104(242)48-40-100)225-154(266)108(30-22-66-201-183(194)195)211-152(264)107(29-21-65-200-182(192)193)213-163(275)118(75-87(2)3)223-167(279)126(85-142(257)258)221-149(261)94(13)205-147(259)93(12)207-161(273)121(78-99-37-45-103(241)46-38-99)224-159(271)111(53-58-133(187)245)210-148(260)95(14)206-151(263)115(63-73-295-18)216-157(269)113(55-60-135(189)247)215-158(270)114(56-61-139(251)252)218-171(283)131-35-28-72-238(131)180(292)146(98(17)240)234-150(262)96(15)208-162(274)123(82-136(190)248)226-166(278)125(84-141(255)256)209-138(250)86-204-170(282)129-33-25-70-236(129)179(291)127(80-101-41-49-105(243)50-42-101)229-174(286)143(90(8)9)231-173(285)132-36-27-71-237(132)178(290)117(57-62-140(253)254)220-164(276)119(76-88(4)5)227-172(284)130-34-26-69-235(130)177(289)92(11)186/h37-52,87-98,107-132,143-146,239-244H,20-36,53-86,186H2,1-19H3,(H2,187,245)(H2,188,246)(H2,189,247)(H2,190,248)(H2,191,249)(H,204,282)(H,205,259)(H,206,263)(H,207,273)(H,208,274)(H,209,250)(H,210,260)(H,211,264)(H,212,268)(H,213,275)(H,214,265)(H,215,270)(H,216,269)(H,217,277)(H,218,283)(H,219,288)(H,220,276)(H,221,261)(H,222,272)(H,223,279)(H,224,271)(H,225,266)(H,226,278)(H,227,284)(H,228,287)(H,229,286)(H,230,267)(H,231,285)(H,232,281)(H,233,280)(H,234,262)(H,251,252)(H,253,254)(H,255,256)(H,257,258)(H,293,294)(H4,192,193,200)(H4,194,195,201)(H4,196,197,202)(H4,198,199,203)/t91-,92-,93-,94-,95-,96-,97+,98+,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,143-,144-,145-,146-/m0/s1
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| InChIKey |
ICCWQBANNIZSDH-ILMFCTMOSA-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