General Information of the Compound
| Compound ID |
CP0520995
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| Compound Name |
(4S)-5-[[(2S)-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-[[(9R,12S,18S,21S,24S,27S,30R,33S,36S,39S,42S,45S,48R)-42-(2-amino-2-oxoethyl)-9-[[(2S)-2-aminopropanoyl]amino]-36-benzyl-24,27-bis(3-carbamimidamidopropyl)-21-(carboxymethyl)-33-methyl-39-(2-methylsulfanylethyl)-4,10,13,19,22,25,28,31,34,37,40,43,46,53,56-pentadecaoxo-12,45-di(propan-2-yl)-7,50,59-trithia-1,3,11,14,20,23,26,29,32,35,38,41,44,47,54-pentadecazatetracyclo[28.25.5.13,54.014,18]henhexacontane-48-carbonyl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C91H145N31O27S4
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| Molecular Weight |
2233.619
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| Canonical SMILES |
CSCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](C(C)C)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N2)C(=O)CCSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O
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| InChI |
InChI=1S/C91H145N31O27S4/c1-45(2)70-87(148)116-60(84(145)108-53(21-22-67(127)128)77(138)112-57(37-68(129)130)80(141)105-50(72(94)133)17-11-27-101-89(95)96)40-152-33-25-65(125)120-42-119-43-121(44-120)66(126)26-34-153-41-61(114-73(134)47(5)92)85(146)118-71(46(3)4)88(149)122-30-14-20-62(122)86(147)113-58(38-69(131)132)81(142)107-51(18-12-28-102-90(97)98)75(136)106-52(19-13-29-103-91(99)100)76(137)115-59(39-151-32-24-64(119)124)83(144)104-48(6)74(135)110-55(35-49-15-9-8-10-16-49)79(140)109-54(23-31-150-7)78(139)111-56(36-63(93)123)82(143)117-70/h8-10,15-16,45-48,50-62,70-71H,11-14,17-44,92H2,1-7H3,(H2,93,123)(H2,94,133)(H,104,144)(H,105,141)(H,106,136)(H,107,142)(H,108,145)(H,109,140)(H,110,135)(H,111,139)(H,112,138)(H,113,147)(H,114,134)(H,115,137)(H,116,148)(H,117,143)(H,118,146)(H,127,128)(H,129,130)(H,131,132)(H4,95,96,101)(H4,97,98,102)(H4,99,100,103)/t47-,48-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,70-,71-/m0/s1
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| InChIKey |
DHTNRTMXIHZROH-GPFURODJSA-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