General Information of the Compound
| Compound ID |
CP0910679
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| Compound Name |
(2R,4S)-1-((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-carbonyl)-4-(benzyloxy)pyrrolidine-2-carboxylic acid
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| Formula |
C73H114N22O17
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| Molecular Weight |
1571.852
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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)N1C[C@@H](OCc2ccccc2)C[C@@H]1C(=O)O
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| InChI |
InChI=1S/C73H114N22O17/c1-4-5-18-49(69(108)94-32-15-24-56(94)70(109)95-38-45(35-57(95)71(110)111)112-40-43-16-7-6-8-17-43)88-66(105)54-22-13-30-92(54)59(98)37-82-60(99)46(19-9-10-27-74)85-64(103)52(34-44-36-79-41-83-44)90-65(104)53(39-96)91-63(102)51(33-42(2)3)89-61(100)47(20-11-28-80-72(75)76)86-67(106)55-23-14-31-93(55)68(107)50(21-12-29-81-73(77)78)87-62(101)48-25-26-58(97)84-48/h6-8,16-17,36,41-42,45-57,96H,4-5,9-15,18-35,37-40,74H2,1-3H3,(H,79,83)(H,82,99)(H,84,97)(H,85,103)(H,86,106)(H,87,101)(H,88,105)(H,89,100)(H,90,104)(H,91,102)(H,110,111)(H4,75,76,80)(H4,77,78,81)/t45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57+/m0/s1
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| InChIKey |
GRORAGGJHQQUAR-KLSADNLFSA-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