General Information of the Compound
| Compound ID |
CP0455357
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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-[[(3S)-6-amino-1-[[(2S)-5-carbamimidamido-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxopentan-2-yl]amino]-1,6-dioxohexan-3-yl]-methylamino]-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 |
C187H291N53O56S2
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| Molecular Weight |
4241.834
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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)[C@@H](CCC(N)=O)CC(=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/C187H291N53O56S2/c1-21-93(10)147(176(288)229-126(85-139(193)251)166(278)218-117(65-75-298-20)161(273)223-122(78-91(6)7)169(281)234-148(99(16)241)177(289)221-118(33-25-69-205-187(200)201)179(291)236(18)105(46-59-135(189)247)83-140(252)211-110(30-22-66-202-184(194)195)155(267)231-130(183(295)296)82-104-44-53-109(246)54-45-104)233-170(282)124(80-102-40-49-107(244)50-41-102)226-157(269)112(32-24-68-204-186(198)199)214-156(268)111(31-23-67-203-185(196)197)215-164(276)120(76-89(2)3)224-168(280)128(87-145(260)261)222-152(264)96(13)207-150(262)95(12)209-162(274)123(79-101-38-47-106(243)48-39-101)225-160(272)113(55-60-136(190)248)213-151(263)97(14)208-154(266)116(64-74-297-19)217-158(270)114(56-61-137(191)249)216-159(271)115(57-62-142(254)255)219-172(284)133-36-29-73-240(133)182(294)149(100(17)242)235-153(265)98(15)210-163(275)125(84-138(192)250)227-167(279)127(86-144(258)259)212-141(253)88-206-171(283)131-34-26-71-238(131)181(293)129(81-103-42-51-108(245)52-43-103)230-175(287)146(92(8)9)232-174(286)134-37-28-72-239(134)180(292)119(58-63-143(256)257)220-165(277)121(77-90(4)5)228-173(285)132-35-27-70-237(132)178(290)94(11)188/h38-45,47-54,89-100,105,110-134,146-149,241-246H,21-37,46,55-88,188H2,1-20H3,(H2,189,247)(H2,190,248)(H2,191,249)(H2,192,250)(H2,193,251)(H,206,283)(H,207,262)(H,208,266)(H,209,274)(H,210,275)(H,211,252)(H,212,253)(H,213,263)(H,214,268)(H,215,276)(H,216,271)(H,217,270)(H,218,278)(H,219,284)(H,220,277)(H,221,289)(H,222,264)(H,223,273)(H,224,280)(H,225,272)(H,226,269)(H,227,279)(H,228,285)(H,229,288)(H,230,287)(H,231,267)(H,232,286)(H,233,282)(H,234,281)(H,235,265)(H,254,255)(H,256,257)(H,258,259)(H,260,261)(H,295,296)(H4,194,195,202)(H4,196,197,203)(H4,198,199,204)(H4,200,201,205)/t93-,94-,95-,96-,97-,98-,99+,100+,105-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,146-,147-,148-,149-/m0/s1
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| InChIKey |
KTTUUMJLDQDFDT-DJTNOKEGSA-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