General Information of the Compound
| Compound ID |
CP0957994
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| Compound Name |
18-[2-[2-[2-[2-[[(3R,12R,18R,24S,27S,30S,33S,36S)-3-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxy-propanoyl]amino]-5-guanidino-pentanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxo-pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-4-carboxy-butanoyl]amino]-3-hydroxy-butanoyl]amino]-5-guanidino-pentanoyl]amino]-3-hydroxy-butanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxy-propanoyl]amino]-3-methyl-pentanoyl]amino]-18-[[2-[[(1S,2S)-1-[[(1S)-1-[(2S)-2-[[(1S)-1-[[2-[[(1S)-1-[[(1S)-2-amino-1-benzyl-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]amino]-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]carbamoyl]pyrrolidine-1-carbonyl]-4-guanidino-butyl]carbamoyl]-2-methyl-butyl]amino]-2-oxo-ethyl]carbamoyl]-24-[(1R)-1-hydroxyethyl]-27-[(4-hydroxyphenyl)methyl]-30-(1H-indol-3-ylmethyl)-33-methyl-2,7,14,20,23,26,29,32,35-nonaoxo-5,16-dithia-1,8,13,19,22,25,28,31,34-nonazabicyclo[34.3.0]nonatriacontane-12-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-18-oxo-octadecanoic acid
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| Formula |
C187H296N54O51S3
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| Molecular Weight |
4212.953
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@@H]1CSCC(=O)N[C@@H](C(=O)NCCOCCOCCOCCNC(=O)CCCCCCCCCCCCCCCCC(=O)O)CCCNC(=O)CSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CO)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C
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| InChI |
InChI=1S/C187H296N54O51S3/c1-13-103(5)150(178(284)224-126(50-38-69-207-187(197)198)181(287)239-72-40-53-138(239)175(281)234-149(102(3)4)176(282)210-91-141(250)216-120(47-35-66-204-184(191)192)162(268)225-127(155(190)261)82-110-42-28-27-29-43-110)233-143(252)93-209-160(266)134-96-294-99-145(254)217-119(159(265)203-71-76-291-78-80-292-79-77-290-75-70-202-140(249)54-30-25-23-21-19-17-15-16-18-20-22-24-26-31-55-146(255)256)46-34-65-201-144(253)98-295-97-135(182(288)240-73-39-51-136(240)173(279)215-106(8)157(263)226-129(84-112-88-208-118-45-33-32-44-116(112)118)167(273)228-128(83-111-56-58-115(247)59-57-111)170(276)236-152(107(9)244)177(283)211-92-142(251)218-134)232-179(285)151(104(6)14-2)235-171(277)132(87-148(259)260)230-174(280)137-52-41-74-241(137)183(289)154(109(11)246)238-165(271)122(49-37-68-206-186(195)196)223-180(286)153(108(10)245)237-166(272)124(61-63-147(257)258)220-164(270)125(64-81-293-12)222-172(278)133(95-243)231-169(275)131(86-114-90-200-101-213-114)229-163(269)123(60-62-139(189)248)221-168(274)130(85-113-89-199-100-212-113)227-156(262)105(7)214-161(267)121(48-36-67-205-185(193)194)219-158(264)117(188)94-242/h27-29,32-33,42-45,56-59,88-90,100-109,117,119-138,149-154,208,242-247H,13-26,30-31,34-41,46-55,60-87,91-99,188H2,1-12H3,(H2,189,248)(H2,190,261)(H,199,212)(H,200,213)(H,201,253)(H,202,249)(H,203,265)(H,209,266)(H,210,282)(H,211,283)(H,214,267)(H,215,279)(H,216,250)(H,217,254)(H,218,251)(H,219,264)(H,220,270)(H,221,274)(H,222,278)(H,223,286)(H,224,284)(H,225,268)(H,226,263)(H,227,262)(H,228,273)(H,229,269)(H,230,280)(H,231,275)(H,232,285)(H,233,252)(H,234,281)(H,235,277)(H,236,276)(H,237,272)(H,238,271)(H,255,256)(H,257,258)(H,259,260)(H4,191,192,204)(H4,193,194,205)(H4,195,196,206)(H4,197,198,207)/t103-,104-,105-,106-,107+,108+,109+,117-,119+,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,149-,150-,151-,152-,153-,154-/m0/s1
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| InChIKey |
PHKRNGLVWHGYSS-QQEAHNHNSA-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