General Information of the Compound
| Compound ID |
CP0859893
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| Compound Name |
(2S)-1-((2S)-2-((2S)-1-((3S,6S,9S,12S,15S)-6-((1H-imidazol-5-yl)methyl)-1-((2S)-1-((5S,8R,11S,14S)-19-amino-11-(3-guanidinopropyl)-19-imino-8-(mercaptomethyl)-7,10,13-trioxo-14-(5-oxopyrrolidine-2-carboxamido)-2-thia-6,9,12,18-tetraazanonadecanecarbonyl)pyrrolidin-2-yl)-12-(3-guanidinopropyl)-9-(hydroxymethyl)-15-isopropyl-3-methyl-1,4,7,10,13-pentaoxo-2,5,8,11,14-pentaazahexadecane)pyrrolidine-2-carboxamido)-3-phenylpropanoyl)pyrrolidine-2-carboxylic acid
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| Structure |
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| Formula |
C72H113N25O17S2
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| Molecular Weight |
1664.988
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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)N1CCC[C@@H]1C(=O)N[C@H](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/C72H113N25O17S2/c1-38(2)55(68(112)96-29-12-20-52(96)65(109)91-48(32-40-14-6-5-7-15-40)67(111)97-30-13-21-53(97)69(113)114)94-60(104)44(18-10-27-82-72(77)78)88-62(106)49(35-98)92-61(105)47(33-41-34-79-37-83-41)90-56(100)39(3)84-64(108)51-19-11-28-95(51)66(110)46(24-31-116-4)89-63(107)50(36-115)93-58(102)43(17-9-26-81-71(75)76)86-57(101)42(16-8-25-80-70(73)74)87-59(103)45-22-23-54(99)85-45/h5-7,14-15,34,37-39,42-53,55,98,115H,8-13,16-33,35-36H2,1-4H3,(H,79,83)(H,84,108)(H,85,99)(H,86,101)(H,87,103)(H,88,106)(H,89,107)(H,90,100)(H,91,109)(H,92,105)(H,93,102)(H,94,104)(H,113,114)(H4,73,74,80)(H4,75,76,81)(H4,77,78,82)/t39-,42+,43-,44-,45?,46-,47-,48-,49-,50-,51-,52-,53-,55-/m1/s1
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| InChIKey |
WLHGLXSGGLAHOQ-AIDUEGKESA-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