General Information of the Compound
| Compound ID |
CP0858328
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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)-4-phenylbutanoic acid
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| Structure |
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| Formula |
C71H112N22O16
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| Molecular Weight |
1529.815
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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](CCc1ccccc1)C(=O)O
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| InChI |
InChI=1S/C71H112N22O16/c1-4-5-18-47(67(106)93-34-15-24-55(93)66(105)87-49(69(108)109)26-25-42-16-7-6-8-17-42)86-64(103)53-22-13-32-91(53)57(96)38-80-58(97)44(19-9-10-29-72)83-62(101)51(36-43-37-77-40-81-43)89-63(102)52(39-94)90-61(100)50(35-41(2)3)88-59(98)45(20-11-30-78-70(73)74)84-65(104)54-23-14-33-92(54)68(107)48(21-12-31-79-71(75)76)85-60(99)46-27-28-56(95)82-46/h6-8,16-17,37,40-41,44-55,94H,4-5,9-15,18-36,38-39,72H2,1-3H3,(H,77,81)(H,80,97)(H,82,95)(H,83,101)(H,84,104)(H,85,99)(H,86,103)(H,87,105)(H,88,98)(H,89,102)(H,90,100)(H,108,109)(H4,73,74,78)(H4,75,76,79)/t44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-/m0/s1
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| InChIKey |
QFEGHWQFCRDQES-UNXHKMKHSA-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