General Information of the Compound
| Compound ID |
CP0894417
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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)-3-isobutyl-15-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 |
C73H115N25O17S2
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| Molecular Weight |
1679.015
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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](Cc1cnc[nH]1)C(=O)N[C@H](CO)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)O
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| InChI |
InChI=1S/C73H115N25O17S2/c1-39(2)32-48(92-65(109)54-20-12-29-97(54)68(112)47(24-31-117-4)90-64(108)52(37-116)95-59(103)45(18-10-27-83-73(78)79)87-58(102)44(17-9-26-82-72(76)77)88-60(104)46-22-23-56(100)86-46)61(105)91-49(34-42-35-80-38-84-42)62(106)94-51(36-99)63(107)89-43(16-8-25-81-71(74)75)57(101)85-40(3)67(111)96-28-11-19-53(96)66(110)93-50(33-41-14-6-5-7-15-41)69(113)98-30-13-21-55(98)70(114)115/h5-7,14-15,35,38-40,43-55,99,116H,8-13,16-34,36-37H2,1-4H3,(H,80,84)(H,85,101)(H,86,100)(H,87,102)(H,88,104)(H,89,107)(H,90,108)(H,91,105)(H,92,109)(H,93,110)(H,94,106)(H,95,103)(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-,55-/m1/s1
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| InChIKey |
UFZYOOUJOLWJAT-YSLFOPJTSA-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