General Information of the Compound
| Compound ID |
CP0902552
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| Compound Name |
2-((R)-2-((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)hexanamido)-3-(naphthalen-1-yl)propanoyl)-4,4-dimethyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
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| Formula |
C81H118N22O16
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| Molecular Weight |
1655.973
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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)N[C@H](Cc1cccc2ccccc12)C(=O)N1Cc2ccccc2C(C)(C)C1C(=O)O
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| InChI |
InChI=1S/C81H118N22O16/c1-6-7-25-54(69(109)99-60(39-48-22-14-21-47-19-8-10-23-51(47)48)77(117)103-43-49-20-9-11-24-52(49)81(4,5)66(103)78(118)119)94-74(114)62-29-17-36-101(62)65(106)42-90-67(107)53(26-12-13-33-82)93-72(112)59(40-50-41-87-45-91-50)98-73(113)61(44-104)100-71(111)58(38-46(2)3)97-68(108)55(27-15-34-88-79(83)84)95-75(115)63-30-18-37-102(63)76(116)57(28-16-35-89-80(85)86)96-70(110)56-31-32-64(105)92-56/h8-11,14,19-24,41,45-46,53-63,66,104H,6-7,12-13,15-18,25-40,42-44,82H2,1-5H3,(H,87,91)(H,90,107)(H,92,105)(H,93,112)(H,94,114)(H,95,115)(H,96,110)(H,97,108)(H,98,113)(H,99,109)(H,100,111)(H,118,119)(H4,83,84,88)(H4,85,86,89)/t53-,54-,55-,56-,57-,58-,59-,60+,61-,62-,63-,66?/m0/s1
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| InChIKey |
FEAFTRZRTKRVPQ-BZUDJUENSA-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