General Information of the Compound
| Compound ID |
CP0943072
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| Compound Name |
(R)-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-2-yl)propanoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
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| Formula |
C79H114N22O16
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| Molecular Weight |
1627.919
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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](Cc1ccc2ccccc2c1)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)O
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| InChI |
InChI=1S/C79H114N22O16/c1-4-5-20-53(68(107)97-59(37-46-26-27-47-16-6-7-17-48(47)36-46)76(115)101-42-50-19-9-8-18-49(50)38-63(101)77(116)117)92-73(112)61-24-14-33-99(61)65(104)41-88-66(105)52(21-10-11-30-80)91-71(110)58(39-51-40-85-44-89-51)96-72(111)60(43-102)98-70(109)57(35-45(2)3)95-67(106)54(22-12-31-86-78(81)82)93-74(113)62-25-15-34-100(62)75(114)56(23-13-32-87-79(83)84)94-69(108)55-28-29-64(103)90-55/h6-9,16-19,26-27,36,40,44-45,52-63,102H,4-5,10-15,20-25,28-35,37-39,41-43,80H2,1-3H3,(H,85,89)(H,88,105)(H,90,103)(H,91,110)(H,92,112)(H,93,113)(H,94,108)(H,95,106)(H,96,111)(H,97,107)(H,98,109)(H,116,117)(H4,81,82,86)(H4,83,84,87)/t52-,53-,54-,55-,56-,57-,58-,59+,60-,61-,62-,63+/m0/s1
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| InChIKey |
GEAPGTJSSQICEG-QOONWRCPSA-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