General Information of the Compound
| Compound ID |
CP0519826
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| Compound Name |
(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]pyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C79H125N25O13
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| Molecular Weight |
1633.031
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccc(OCC=C)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
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| InChI |
InChI=1S/C79H125N25O13/c1-7-42-117-53-34-32-52(33-35-53)46-62(102-72(113)61(45-51-24-13-10-14-25-51)101-70(111)60(94-49(6)105)44-50-22-11-9-12-23-50)71(112)98-56(28-18-38-91-77(84)85)67(108)100-59(43-47(3)4)69(110)97-55(27-17-37-90-76(82)83)66(107)96-57(29-19-39-92-78(86)87)68(109)103-64(48(5)8-2)74(115)99-58(30-20-40-93-79(88)89)75(116)104-41-21-31-63(104)73(114)95-54(65(81)106)26-15-16-36-80/h7,9-14,22-25,32-35,47-48,54-64H,1,8,15-21,26-31,36-46,80H2,2-6H3,(H2,81,106)(H,94,105)(H,95,114)(H,96,107)(H,97,110)(H,98,112)(H,99,115)(H,100,108)(H,101,111)(H,102,113)(H,103,109)(H4,82,83,90)(H4,84,85,91)(H4,86,87,92)(H4,88,89,93)/t48-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-/m0/s1
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| InChIKey |
YPMGWTMOLXBBBC-GMYWNYLOSA-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
Protein ID: PT01460, Kappa-type opioid receptor
Protein ID: PT01549, Mu-type opioid receptor