General Information of the Compound
| Compound ID |
CP0910682
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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-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
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| Formula |
C80H116N22O16
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| Molecular Weight |
1641.946
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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)C1C(=O)O
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| InChI |
InChI=1S/C80H116N22O16/c1-5-6-24-54(69(108)98-60(38-48-21-13-20-47-18-7-10-23-52(47)48)77(116)102-42-49-19-8-9-22-51(49)46(4)66(102)78(117)118)93-74(113)62-28-16-35-100(62)65(105)41-89-67(106)53(25-11-12-32-81)92-72(111)59(39-50-40-86-44-90-50)97-73(112)61(43-103)99-71(110)58(37-45(2)3)96-68(107)55(26-14-33-87-79(82)83)94-75(114)63-29-17-36-101(63)76(115)57(27-15-34-88-80(84)85)95-70(109)56-30-31-64(104)91-56/h7-10,13,18-23,40,44-46,53-63,66,103H,5-6,11-12,14-17,24-39,41-43,81H2,1-4H3,(H,86,90)(H,89,106)(H,91,104)(H,92,111)(H,93,113)(H,94,114)(H,95,109)(H,96,107)(H,97,112)(H,98,108)(H,99,110)(H,117,118)(H4,82,83,87)(H4,84,85,88)/t46?,53-,54-,55-,56-,57-,58-,59-,60+,61-,62-,63-,66?/m0/s1
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| InChIKey |
OLTZEPIQTYQYOY-OWAYNNEQSA-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