General Information of the Compound
| Compound ID |
CP0915429
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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-carbonyl)-7-(benzyloxy)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
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| Formula |
C78H116N22O17
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| Molecular Weight |
1633.923
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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)N1Cc2cc(OCc3ccccc3)ccc2C[C@@H]1C(=O)O
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| InChI |
InChI=1S/C78H116N22O17/c1-4-5-18-54(74(113)99-34-15-24-61(99)75(114)100-41-48-36-50(117-43-46-16-7-6-8-17-46)26-25-47(48)37-62(100)76(115)116)93-71(110)59-22-13-32-97(59)64(103)40-87-65(104)51(19-9-10-29-79)90-69(108)57(38-49-39-84-44-88-49)95-70(109)58(42-101)96-68(107)56(35-45(2)3)94-66(105)52(20-11-30-85-77(80)81)91-72(111)60-23-14-33-98(60)73(112)55(21-12-31-86-78(82)83)92-67(106)53-27-28-63(102)89-53/h6-8,16-17,25-26,36,39,44-45,51-62,101H,4-5,9-15,18-24,27-35,37-38,40-43,79H2,1-3H3,(H,84,88)(H,87,104)(H,89,102)(H,90,108)(H,91,111)(H,92,106)(H,93,110)(H,94,105)(H,95,109)(H,96,107)(H,115,116)(H4,80,81,85)(H4,82,83,86)/t51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62+/m0/s1
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| InChIKey |
HQWLTGGKPOTICP-LBFGMRFUSA-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