General Information of the Compound
| Compound ID |
CP0564712
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| Compound Name |
(2S)-2,6-bis[3-[2-[2-[2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[2-[[(2R)-2-amino-4-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]hexanamide
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| Structure |
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| Formula |
C86H131N23O23
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| Molecular Weight |
1855.132
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| Canonical SMILES |
CC(C)C[C@@H](N)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@H](CO)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)NCCOCCOCCOCCC(=O)NCCCC[C@H](NC(=O)CCOCCOCCOCCNC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CO)NC(=O)[C@@H](C)NC(=O)CNC(=O)[C@H](N)CC(C)C)C(N)=O
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| InChI |
InChI=1S/C86H131N23O23/c1-51(2)35-61(87)79(119)97-45-74(114)101-53(5)77(117)108-70(47-110)85(125)104-66(37-55-41-95-63-15-9-7-13-59(55)63)83(123)106-68(39-57-43-90-49-99-57)81(121)93-21-25-129-29-33-131-31-27-127-23-18-72(112)92-20-12-11-17-65(76(89)116)103-73(113)19-24-128-28-32-132-34-30-130-26-22-94-82(122)69(40-58-44-91-50-100-58)107-84(124)67(38-56-42-96-64-16-10-8-14-60(56)64)105-86(126)71(48-111)109-78(118)54(6)102-75(115)46-98-80(120)62(88)36-52(3)4/h7-10,13-16,41-44,49-54,61-62,65-71,95-96,110-111H,11-12,17-40,45-48,87-88H2,1-6H3,(H2,89,116)(H,90,99)(H,91,100)(H,92,112)(H,93,121)(H,94,122)(H,97,119)(H,98,120)(H,101,114)(H,102,115)(H,103,113)(H,104,125)(H,105,126)(H,106,123)(H,107,124)(H,108,117)(H,109,118)/t53-,54-,61-,62-,65+,66-,67-,68-,69-,70-,71-/m1/s1
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| InChIKey |
WHODLJLCRQKMNZ-DRDBEWMWSA-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