General Information of the Compound
| Compound ID |
CP0904722
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| Compound Name |
[3H]-(2R,7R)-2-Amino-7-(propionylamino)octanedioyl-bis(Tyr-Arg-Leu-Arg-Tyr-amide)
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| Structure |
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| Formula |
C83H128N26O17
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| Molecular Weight |
1766.118099
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| Canonical SMILES |
[3H]CC([3H])C(=O)N[C@@H](CCCC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
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| InChI |
InChI=1S/C83H128N26O17/c1-6-67(114)99-56(71(118)109-66(44-50-25-33-54(113)34-26-50)79(126)103-60(18-12-38-98-83(93)94)75(122)108-64(40-46(4)5)77(124)101-58(16-10-36-96-81(89)90)73(120)105-62(69(86)116)42-48-21-29-52(111)30-22-48)14-8-7-13-55(84)70(117)106-65(43-49-23-31-53(112)32-24-49)78(125)102-59(17-11-37-97-82(91)92)74(121)107-63(39-45(2)3)76(123)100-57(15-9-35-95-80(87)88)72(119)104-61(68(85)115)41-47-19-27-51(110)28-20-47/h19-34,45-46,55-66,110-113H,6-18,35-44,84H2,1-5H3,(H2,85,115)(H2,86,116)(H,99,114)(H,100,123)(H,101,124)(H,102,125)(H,103,126)(H,104,119)(H,105,120)(H,106,117)(H,107,121)(H,108,122)(H,109,118)(H4,87,88,95)(H4,89,90,96)(H4,91,92,97)(H4,93,94,98)/t55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-/m0/s1/i1T,6T/t6?,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-
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| InChIKey |
QJZDTDUMJIUCEP-XYVSMWCLSA-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