General Information of the Compound
| Compound ID |
CP0543957
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| Compound Name |
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]acetyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanamide
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| Structure |
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| Formula |
C72H108N22O15
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| Molecular Weight |
1521.795
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| Canonical SMILES |
C[C@H](NC(=O)CNC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(N)=O
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| InChI |
InChI=1S/C72H108N22O15/c1-40-31-47(96)32-41(2)49(40)35-50(75)64(103)84-36-58(97)83-37-60(99)88-55(33-44-17-6-5-7-18-44)69(108)93-56(34-46-21-14-20-45-19-8-9-22-48(45)46)65(104)85-38-59(98)86-42(3)62(101)90-54(26-16-30-82-72(79)80)67(106)92-52(24-11-13-28-74)68(107)94-57(39-95)70(109)87-43(4)63(102)91-53(25-15-29-81-71(77)78)66(105)89-51(61(76)100)23-10-12-27-73/h5-9,14,17-22,31-32,42-43,50-57,95-96H,10-13,15-16,23-30,33-39,73-75H2,1-4H3,(H2,76,100)(H,83,97)(H,84,103)(H,85,104)(H,86,98)(H,87,109)(H,88,99)(H,89,105)(H,90,101)(H,91,102)(H,92,106)(H,93,108)(H,94,107)(H4,77,78,81)(H4,79,80,82)/t42-,43-,50-,51-,52-,53-,54-,55-,56-,57-/m0/s1
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| InChIKey |
JMPBYHWIJHABFL-OXVZNCNTSA-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: PT01515, Mu-type opioid receptor
Protein ID: PT01360, Nociceptin receptor