General Information of the Compound
| Compound ID |
CP0888322
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| Compound Name |
(2S)-1-((2S)-2-((2S)-1-((3S,6S,9S,12S,15S)-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)-3-isobutyl-15-isopropyl-6-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 |
C72H117N23O17S2
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| Molecular Weight |
1641.006
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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](CC(C)C)C(=O)N[C@H](C)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/C72H117N23O17S2/c1-38(2)34-47(88-64(106)51-21-13-30-93(51)66(108)46(26-33-114-6)87-63(105)50(37-113)91-58(100)43(19-11-28-80-71(75)76)84-57(99)42(18-10-27-79-70(73)74)85-59(101)45-24-25-54(97)83-45)61(103)82-40(5)56(98)90-49(36-96)62(104)86-44(20-12-29-81-72(77)78)60(102)92-55(39(3)4)68(110)94-31-14-22-52(94)65(107)89-48(35-41-16-8-7-9-17-41)67(109)95-32-15-23-53(95)69(111)112/h7-9,16-17,38-40,42-53,55,96,113H,10-15,18-37H2,1-6H3,(H,82,103)(H,83,97)(H,84,99)(H,85,101)(H,86,104)(H,87,105)(H,88,106)(H,89,107)(H,90,98)(H,91,100)(H,92,102)(H,111,112)(H4,73,74,79)(H4,75,76,80)(H4,77,78,81)/t40-,42+,43-,44-,45?,46-,47-,48-,49-,50-,51-,52-,53-,55-/m1/s1
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| InChIKey |
XRCJWJTZFREDLU-AGZMOTLRSA-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