General Information of the Compound
| Compound ID |
CP0942980
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| Compound Name |
(2S)-1-((3S,6S,9S,12S,15S,18S,21S)-6-((1H-imidazol-5-yl)methyl)-1-((2S)-1-((5S,8R,11S,14S)-19-amino-11-(3-guanidinopropyl)-19-imino-8-(mercaptomethyl)-7,10,13-trioxo-14-(5-oxopyrrolidine-2-carboxamido)-2-thia-6,9,12,18-tetraazanonadecanecarbonyl)pyrrolidin-2-yl)-21-benzyl-12-(3-guanidinopropyl)-9-(hydroxymethyl)-3-isobutyl-15-isopropyl-18-methyl-1,4,7,10,13,16,19-heptaoxo-2,5,8,11,14,17,20-heptaazadocosane)pyrrolidine-2-carboxylic acid
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| Structure |
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| Formula |
C73H117N25O17S2
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| Molecular Weight |
1681.031
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| Canonical SMILES |
CSCC[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)C1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O)C(C)C
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| InChI |
InChI=1S/C73H117N25O17S2/c1-38(2)31-48(92-66(110)53-20-13-28-97(53)68(112)47(24-30-117-6)90-65(109)52(36-116)95-59(103)44(18-11-26-82-72(76)77)87-58(102)43(17-10-25-81-71(74)75)88-60(104)46-22-23-55(100)86-46)62(106)91-49(33-42-34-80-37-84-42)63(107)94-51(35-99)64(108)89-45(19-12-27-83-73(78)79)61(105)96-56(39(3)4)67(111)85-40(5)57(101)93-50(32-41-15-8-7-9-16-41)69(113)98-29-14-21-54(98)70(114)115/h7-9,15-16,34,37-40,43-54,56,99,116H,10-14,17-33,35-36H2,1-6H3,(H,80,84)(H,85,111)(H,86,100)(H,87,102)(H,88,104)(H,89,108)(H,90,109)(H,91,106)(H,92,110)(H,93,101)(H,94,107)(H,95,103)(H,96,105)(H,114,115)(H4,74,75,81)(H4,76,77,82)(H4,78,79,83)/t40-,43+,44-,45-,46?,47-,48-,49-,50-,51-,52-,53-,54-,56-/m0/s1
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| InChIKey |
ZLFYMRPWCCSRFP-XGUJMNBGSA-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