General Information of the Compound
| Compound ID |
CP0902550
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| Compound Name |
(S)-2-((R)-2-((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)hexanamido)-3-(1H-indol-3-yl)propanamido)-3-phenylpropanoic acid
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| Formula |
C76H113N23O16
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| Molecular Weight |
1604.885
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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)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
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| InChI |
InChI=1S/C76H113N23O16/c1-4-5-20-50(64(104)94-55(36-45-38-85-48-21-10-9-19-47(45)48)68(108)96-57(74(114)115)35-44-17-7-6-8-18-44)90-71(111)59-25-15-32-98(59)62(102)40-86-63(103)49(22-11-12-29-77)89-69(109)56(37-46-39-82-42-87-46)95-70(110)58(41-100)97-67(107)54(34-43(2)3)93-65(105)51(23-13-30-83-75(78)79)91-72(112)60-26-16-33-99(60)73(113)53(24-14-31-84-76(80)81)92-66(106)52-27-28-61(101)88-52/h6-10,17-19,21,38-39,42-43,49-60,85,100H,4-5,11-16,20,22-37,40-41,77H2,1-3H3,(H,82,87)(H,86,103)(H,88,101)(H,89,109)(H,90,111)(H,91,112)(H,92,106)(H,93,105)(H,94,104)(H,95,110)(H,96,108)(H,97,107)(H,114,115)(H4,78,79,83)(H4,80,81,84)/t49-,50-,51-,52-,53-,54-,55+,56-,57-,58-,59-,60-/m0/s1
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| InChIKey |
ZWMRQEFOMAIONS-LSRCTDHMSA-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