General Information of the Compound
| Compound ID |
CP0404351
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| Compound Name |
(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-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]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C194H294N54O58
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| Molecular Weight |
4310.806
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(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/C194H294N54O58/c1-17-99(12)154(243-182(297)143-36-25-73-246(143)187(302)115(196)80-104-37-47-110(252)48-38-104)184(299)227-125(28-18-19-67-195)188(303)247-74-26-34-141(247)180(295)224-122(59-64-149(263)264)158(273)217-102(15)186(301)245-72-24-33-140(245)179(294)213-90-147(260)218-120(58-63-148(261)262)163(278)238-136(88-152(269)270)168(283)216-101(14)157(272)241-139(92-250)189(304)248-75-27-35-142(248)181(296)225-124(61-66-151(267)268)165(280)223-123(60-65-150(265)266)166(281)228-127(77-95(4)5)170(285)236-134(86-145(198)258)175(290)221-116(29-20-68-209-191(200)201)160(275)232-131(82-106-41-51-112(254)52-42-106)173(288)233-130(81-105-39-49-111(253)50-40-105)167(282)215-100(13)156(271)240-138(91-249)178(293)231-126(76-94(2)3)169(284)220-117(30-21-69-210-192(202)203)161(276)235-133(85-109-89-208-93-214-109)174(289)234-132(83-107-43-53-113(255)54-44-107)172(287)229-128(78-96(6)7)171(286)237-135(87-146(199)259)176(291)230-129(79-97(8)9)177(292)242-153(98(10)11)183(298)244-155(103(16)251)185(300)226-119(32-23-71-212-194(206)207)159(274)222-121(57-62-144(197)257)164(279)219-118(31-22-70-211-193(204)205)162(277)239-137(190(305)306)84-108-45-55-114(256)56-46-108/h37-56,89,93-103,115-143,153-155,249-256H,17-36,57-88,90-92,195-196H2,1-16H3,(H2,197,257)(H2,198,258)(H2,199,259)(H,208,214)(H,213,294)(H,215,282)(H,216,283)(H,217,273)(H,218,260)(H,219,279)(H,220,284)(H,221,290)(H,222,274)(H,223,280)(H,224,295)(H,225,296)(H,226,300)(H,227,299)(H,228,281)(H,229,287)(H,230,291)(H,231,293)(H,232,275)(H,233,288)(H,234,289)(H,235,276)(H,236,285)(H,237,286)(H,238,278)(H,239,277)(H,240,271)(H,241,272)(H,242,292)(H,243,297)(H,244,298)(H,261,262)(H,263,264)(H,265,266)(H,267,268)(H,269,270)(H,305,306)(H4,200,201,209)(H4,202,203,210)(H4,204,205,211)(H4,206,207,212)/t99-,100-,101-,102-,103+,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,153-,154-,155-/m0/s1
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| InChIKey |
SSJGXNSABQPEKM-SBUIBGKBSA-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