General Information of the Compound
| Compound ID |
CP0888277
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| Compound Name |
(2S)-1-((2S)-2-((2S)-1-((6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-24-((1H-imidazol-5-yl)methyl)-1-amino-9,30-bis(3-guanidinopropyl)-27-(hydroxymethyl)-1-imino-21-isobutyl-12-(mercaptomethyl)-18,34-dimethyl-15-(2-(methylthio)ethyl)-7,10,13,16,19,22,25,28,31-nonaoxo-6-(5-oxopyrrolidine-2-carboxamido)-2,8,11,14,17,20,23,26,29,32-decaazapentatriacontanecarbonyl)pyrrolidine-2-carboxamido)-3-phenylpropanoyl)pyrrolidine-2-carboxylic acid
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| Structure |
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| Formula |
C73H117N25O17S2
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| Molecular Weight |
1681.031
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| Canonical SMILES |
CSCC[C@@H](NC(=O)[C@@H](CS)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C1CCC(=O)N1)C(=O)N[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](CO)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](C(=O)N1CCC[C@@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)O)C(C)C
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| InChI |
InChI=1S/C73H117N25O17S2/c1-38(2)31-48(91-57(101)40(5)85-58(102)47(24-30-117-6)90-66(110)52(36-116)95-60(104)44(18-11-26-82-72(76)77)87-59(103)43(17-10-25-81-71(74)75)88-61(105)46-22-23-55(100)86-46)63(107)92-49(33-42-34-80-37-84-42)64(108)94-51(35-99)65(109)89-45(19-12-27-83-73(78)79)62(106)96-56(39(3)4)69(113)97-28-13-20-53(97)67(111)93-50(32-41-15-8-7-9-16-41)68(112)98-29-14-21-54(98)70(114)115/h7-9,15-16,34,37-40,43-54,56,99,116H,10-14,17-33,35-36H2,1-6H3,(H,80,84)(H,85,102)(H,86,100)(H,87,103)(H,88,105)(H,89,109)(H,90,110)(H,91,101)(H,92,107)(H,93,111)(H,94,108)(H,95,104)(H,96,106)(H,114,115)(H4,74,75,81)(H4,76,77,82)(H4,78,79,83)/t40-,43+,44-,45-,46?,47-,48-,49-,50-,51-,52-,53-,54-,56-/m1/s1
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| InChIKey |
HHAOPSYREUUNFM-VVZSULIQSA-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