General Information of the Compound
| Compound ID |
CP0955646
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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-methyl-3-phenylbutanoic acid
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| Formula |
C72H114N22O16
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| Molecular Weight |
1543.842
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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](C(=O)O)C(C)(C)c1ccccc1
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| InChI |
InChI=1S/C72H114N22O16/c1-6-7-20-47(67(107)94-34-17-26-54(94)66(106)91-57(69(109)110)72(4,5)42-18-9-8-10-19-42)87-64(104)52-24-15-32-92(52)56(97)38-81-58(98)44(21-11-12-29-73)84-62(102)50(36-43-37-78-40-82-43)89-63(103)51(39-95)90-61(101)49(35-41(2)3)88-59(99)45(22-13-30-79-70(74)75)85-65(105)53-25-16-33-93(53)68(108)48(23-14-31-80-71(76)77)86-60(100)46-27-28-55(96)83-46/h8-10,18-19,37,40-41,44-54,57,95H,6-7,11-17,20-36,38-39,73H2,1-5H3,(H,78,82)(H,81,98)(H,83,96)(H,84,102)(H,85,105)(H,86,100)(H,87,104)(H,88,99)(H,89,103)(H,90,101)(H,91,106)(H,109,110)(H4,74,75,79)(H4,76,77,80)/t44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,57+/m0/s1
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| InChIKey |
UGVJOXJEOKSABQ-JTQBTVDASA-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