General Information of the Compound
| Compound ID |
CP0902554
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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-carboxamido)-3-(3,5-dicyclopentyl-4-hydroxyphenyl)propanoic acid
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| Formula |
C80H126N22O17
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| Molecular Weight |
1668.025
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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](Cc1cc(C2CCCC2)c(O)c(C2CCCC2)c1)C(=O)O
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| InChI |
InChI=1S/C80H126N22O17/c1-4-5-21-55(76(116)102-35-16-27-63(102)75(115)98-59(78(118)119)39-46-37-50(47-17-6-7-18-47)66(106)51(38-46)48-19-8-9-20-48)95-73(113)61-25-14-33-100(61)65(105)42-89-67(107)52(22-10-11-30-81)92-71(111)58(40-49-41-86-44-90-49)97-72(112)60(43-103)99-70(110)57(36-45(2)3)96-68(108)53(23-12-31-87-79(82)83)93-74(114)62-26-15-34-101(62)77(117)56(24-13-32-88-80(84)85)94-69(109)54-28-29-64(104)91-54/h37-38,41,44-45,47-48,52-63,103,106H,4-36,39-40,42-43,81H2,1-3H3,(H,86,90)(H,89,107)(H,91,104)(H,92,111)(H,93,114)(H,94,109)(H,95,113)(H,96,108)(H,97,112)(H,98,115)(H,99,110)(H,118,119)(H4,82,83,87)(H4,84,85,88)/t52-,53-,54-,55-,56-,57-,58-,59+,60-,61-,62-,63-/m0/s1
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| InChIKey |
KAFAQRZARHZWOC-GENUFQOQSA-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