General Information of the Compound
| Compound ID |
CP0511674
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| Compound Name |
(2S,5S,8S,11S,19S)-5-(4-aminobutyl)-19-[[(2S,5S,8S,11S,19S)-8-(4-aminobutyl)-19-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[(2-benzamidoacetyl)amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-5-[3-(diaminomethylideneamino)propyl]-2-methyl-3,6,9,13,20-pentaoxo-1,4,7,10,14-pentazacycloicosane-11-carbonyl]amino]-2-[3-(diaminomethylideneamino)propyl]-8-(2-methylpropyl)-3,6,9,13,20-pentaoxo-1,4,7,10,14-pentazacycloicosane-11-carboxamide
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| Structure |
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| Formula |
C79H126N26O19
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| Molecular Weight |
1744.04
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| Canonical SMILES |
CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCNC(=O)C[C@H](NC1=O)C(N)=O)NC(=O)[C@@H]1CC(=O)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)CNC(=O)c2ccccc2)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N1
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| InChI |
InChI=1S/C79H126N26O19/c1-44(2)37-56-74(121)102-55(65(82)112)39-59(107)87-33-18-14-28-52(69(116)99-54(30-20-36-90-79(85)86)71(118)98-50(72(119)103-56)25-11-15-31-80)100-75(122)58-40-60(108)88-34-17-13-27-49(68(115)94-45(3)66(113)96-53(29-19-35-89-78(83)84)70(117)97-51(73(120)104-58)26-12-16-32-81)101-77(124)64(46(4)106)105-76(123)57(38-47-21-7-5-8-22-47)95-63(111)43-92-61(109)41-91-62(110)42-93-67(114)48-23-9-6-10-24-48/h5-10,21-24,44-46,49-58,64,106H,11-20,25-43,80-81H2,1-4H3,(H2,82,112)(H,87,107)(H,88,108)(H,91,110)(H,92,109)(H,93,114)(H,94,115)(H,95,111)(H,96,113)(H,97,117)(H,98,118)(H,99,116)(H,100,122)(H,101,124)(H,102,121)(H,103,119)(H,104,120)(H,105,123)(H4,83,84,89)(H4,85,86,90)/t45-,46+,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,64-/m0/s1
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| InChIKey |
CRHPLLLIPVOCGM-ZNMAXEQTSA-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