General Information of the Compound
| Compound ID |
CP0511696
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-1-[(2S)-2-acetamido-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-2-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-cyclohexylpropanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide
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| Structure |
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| Formula |
C83H141N25O19
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| Molecular Weight |
1793.197
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| Canonical SMILES |
CC[C@](C)(NC(=O)[C@H]1CCCN1C(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1CCCCC1)C(N)=O
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| InChI |
InChI=1S/C83H141N25O19/c1-9-83(8,107-75(123)62-30-21-35-108(62)77(125)61(43-109)95-47(5)111)79(127)104-59(40-51-42-91-44-94-51)72(120)102-57(38-49-24-15-11-16-25-49)70(118)101-58(39-50-26-17-12-18-27-50)71(119)103-60(41-64(85)113)73(121)100-56(36-45(2)3)74(122)106-82(6,7)78(126)105-65(46(4)110)76(124)98-53(29-20-34-93-81(89)90)67(115)97-54(31-32-63(84)112)69(117)96-52(28-19-33-92-80(87)88)68(116)99-55(66(86)114)37-48-22-13-10-14-23-48/h42,44-46,48-50,52-62,65,109-110H,9-41,43H2,1-8H3,(H2,84,112)(H2,85,113)(H2,86,114)(H,91,94)(H,95,111)(H,96,117)(H,97,115)(H,98,124)(H,99,116)(H,100,121)(H,101,118)(H,102,120)(H,103,119)(H,104,127)(H,105,126)(H,106,122)(H,107,123)(H4,87,88,92)(H4,89,90,93)/t46-,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,62-,65+,83+/m1/s1
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| InChIKey |
BPEZTNAOMYISNR-MQRINTRRSA-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