General Information of the Compound
| Compound ID |
CP0906816
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| Compound Name |
(S)-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-benzoylphenyl)propanoic acid
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| Structure |
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| Formula |
C77H114N22O17
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| Molecular Weight |
1619.896
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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(C(=O)c2ccccc2)cc1)C(=O)O
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| InChI |
InChI=1S/C77H114N22O17/c1-4-5-18-52(73(113)99-36-15-24-60(99)72(112)95-56(75(115)116)38-45-25-27-47(28-26-45)63(103)46-16-7-6-8-17-46)92-70(110)58-22-13-34-97(58)62(102)41-86-64(104)49(19-9-10-31-78)89-68(108)55(39-48-40-83-43-87-48)94-69(109)57(42-100)96-67(107)54(37-44(2)3)93-65(105)50(20-11-32-84-76(79)80)90-71(111)59-23-14-35-98(59)74(114)53(21-12-33-85-77(81)82)91-66(106)51-29-30-61(101)88-51/h6-8,16-17,25-28,40,43-44,49-60,100H,4-5,9-15,18-24,29-39,41-42,78H2,1-3H3,(H,83,87)(H,86,104)(H,88,101)(H,89,108)(H,90,111)(H,91,106)(H,92,110)(H,93,105)(H,94,109)(H,95,112)(H,96,107)(H,115,116)(H4,79,80,84)(H4,81,82,85)/t49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-/m0/s1
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| InChIKey |
YIASTNCJNBIHGL-DUUIKECUSA-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