General Information of the Compound
| Compound ID |
CP0902548
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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-(biphenyl-2-yl)propanoic acid
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| Formula |
C76H114N22O16
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| Molecular Weight |
1591.886
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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](Cc1ccccc1-c1ccccc1)C(=O)O
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| InChI |
InChI=1S/C76H114N22O16/c1-4-5-22-52(72(111)98-36-17-28-60(98)71(110)94-56(74(113)114)38-46-20-9-10-21-48(46)45-18-7-6-8-19-45)91-69(108)58-26-15-34-96(58)62(101)41-85-63(102)49(23-11-12-31-77)88-67(106)55(39-47-40-82-43-86-47)93-68(107)57(42-99)95-66(105)54(37-44(2)3)92-64(103)50(24-13-32-83-75(78)79)89-70(109)59-27-16-35-97(59)73(112)53(25-14-33-84-76(80)81)90-65(104)51-29-30-61(100)87-51/h6-10,18-21,40,43-44,49-60,99H,4-5,11-17,22-39,41-42,77H2,1-3H3,(H,82,86)(H,85,102)(H,87,100)(H,88,106)(H,89,109)(H,90,104)(H,91,108)(H,92,103)(H,93,107)(H,94,110)(H,95,105)(H,113,114)(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 |
GRORJDUSYRNCQE-LGAPAYSVSA-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