General Information of the Compound
| Compound ID |
CP0902547
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| Compound Name |
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)-2-benzyl-3-phenylpropanoic acid
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| Formula |
C77H116N22O16
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| Molecular Weight |
1605.913
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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)NC(Cc1ccccc1)(Cc1ccccc1)C(=O)O
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| InChI |
InChI=1S/C77H116N22O16/c1-4-5-23-53(72(112)99-37-18-29-60(99)71(111)96-77(74(114)115,40-47-19-8-6-9-20-47)41-48-21-10-7-11-22-48)92-69(109)58-27-16-35-97(58)62(102)43-86-63(103)50(24-12-13-32-78)89-67(107)56(39-49-42-83-45-87-49)94-68(108)57(44-100)95-66(106)55(38-46(2)3)93-64(104)51(25-14-33-84-75(79)80)90-70(110)59-28-17-36-98(59)73(113)54(26-15-34-85-76(81)82)91-65(105)52-30-31-61(101)88-52/h6-11,19-22,42,45-46,50-60,100H,4-5,12-18,23-41,43-44,78H2,1-3H3,(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,95,106)(H,96,111)(H,114,115)(H4,79,80,84)(H4,81,82,85)/t50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-/m0/s1
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| InChIKey |
ZFKASLNEDKLXRQ-ZISLDXOSSA-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