General Information of the Compound
| Compound ID |
CP0437033
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| Compound Name |
(4S)-5-[[2-[[(2S,3R)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-4-amino-1-[[2-[[2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-[[2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C185H290N56O57S
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| Molecular Weight |
4242.757
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
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| InChI |
InChI=1S/C185H290N56O57S/c1-15-95(10)146(177(293)218-113(52-55-142(259)260)159(275)223-120(72-101-77-202-105-40-23-22-39-103(101)105)165(281)220-115(67-91(2)3)162(278)212-107(42-25-27-58-187)156(272)224-121(74-135(190)251)152(268)205-79-136(252)203-83-140(256)238-62-31-46-130(238)174(290)232-128(88-246)173(289)229-125(85-243)153(269)207-80-137(253)209-96(11)180(296)240-64-33-48-132(240)182(298)241-65-34-49-133(241)181(297)239-63-32-47-131(239)175(291)228-124(84-242)149(191)265)236-168(284)118(70-99-35-18-16-19-36-99)222-163(279)116(68-92(4)5)219-157(273)109(44-29-60-200-184(194)195)217-176(292)145(94(8)9)235-161(277)110(45-30-61-201-185(196)197)211-155(271)108(43-28-59-199-183(192)193)214-171(287)127(87-245)231-167(283)123(76-144(263)264)225-160(276)114(56-66-299-14)216-158(274)112(50-53-134(189)250)215-154(270)106(41-24-26-57-186)213-170(286)126(86-244)230-164(280)117(69-93(6)7)221-166(282)122(75-143(261)262)226-172(288)129(89-247)233-179(295)148(98(13)249)237-169(285)119(71-100-37-20-17-21-38-100)227-178(294)147(97(12)248)234-139(255)82-206-151(267)111(51-54-141(257)258)210-138(254)81-204-150(266)104(188)73-102-78-198-90-208-102/h16-23,35-40,77-78,90-98,104,106-133,145-148,202,242-249H,15,24-34,41-76,79-89,186-188H2,1-14H3,(H2,189,250)(H2,190,251)(H2,191,265)(H,198,208)(H,203,252)(H,204,266)(H,205,268)(H,206,267)(H,207,269)(H,209,253)(H,210,254)(H,211,271)(H,212,278)(H,213,286)(H,214,287)(H,215,270)(H,216,274)(H,217,292)(H,218,293)(H,219,273)(H,220,281)(H,221,282)(H,222,279)(H,223,275)(H,224,272)(H,225,276)(H,226,288)(H,227,294)(H,228,291)(H,229,289)(H,230,280)(H,231,283)(H,232,290)(H,233,295)(H,234,255)(H,235,277)(H,236,284)(H,237,285)(H,257,258)(H,259,260)(H,261,262)(H,263,264)(H4,192,193,199)(H4,194,195,200)(H4,196,197,201)/t95-,96-,97+,98+,104-,106-,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-,133-,145-,146-,147-,148-/m0/s1
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| InChIKey |
HENHZFXJLDCZMQ-IXBLALMNSA-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