General Information of the Compound
| Compound ID |
CP0955645
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| Compound Name |
(R)-2-((S)-1-((S)-2-((S)-1-((6S,9S,12S,15S,18S)-15-((1H-imidazol-5-yl)methyl)-1-amino-18-(4-aminobutyl)-6-((S)-1-((S)-5-guanidino-2-((S)-5-oxopyrrolidine-2-carboxamido)pentanoyl)pyrrolidine-2-carboxamido)-12-(hydroxymethyl)-1-imino-9-isobutyl-7,10,13,16,19-pentaoxo-2,8,11,14,17,20-hexaazadocosane)pyrrolidine-2-carboxamido)hexanoyl)pyrrolidine-2-carboxamido)-3-(4-(benzyloxy)phenyl)propanoic acid
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| Formula |
C77H116N22O17
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| Molecular Weight |
1621.912
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| Canonical SMILES |
CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O
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| InChI |
InChI=1S/C77H116N22O17/c1-4-5-18-53(73(112)99-36-15-24-61(99)72(111)95-57(75(114)115)38-46-25-27-49(28-26-46)116-43-47-16-7-6-8-17-47)92-70(109)59-22-13-34-97(59)63(102)41-86-64(103)50(19-9-10-31-78)89-68(107)56(39-48-40-83-44-87-48)94-69(108)58(42-100)96-67(106)55(37-45(2)3)93-65(104)51(20-11-32-84-76(79)80)90-71(110)60-23-14-35-98(60)74(113)54(21-12-33-85-77(81)82)91-66(105)52-29-30-62(101)88-52/h6-8,16-17,25-28,40,44-45,50-61,100H,4-5,9-15,18-24,29-39,41-43,78H2,1-3H3,(H,83,87)(H,86,103)(H,88,101)(H,89,107)(H,90,110)(H,91,105)(H,92,109)(H,93,104)(H,94,108)(H,95,111)(H,96,106)(H,114,115)(H4,79,80,84)(H4,81,82,85)/t50-,51-,52-,53-,54-,55-,56-,57+,58-,59-,60-,61-/m0/s1
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| InChIKey |
LMQDMZSFVLWHRX-WQDHEDKLSA-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