General Information of the Compound
| Compound ID |
CP0575906
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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-hydroxyphenyl)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 |
C70H104N22O15
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| Molecular Weight |
1493.741
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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)Cc1ccc(O)cc1)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/C70H104N22O15/c1-40(60(99)88-52(24-14-32-80-70(77)78)65(104)90-50(22-9-11-30-72)66(105)92-55(39-93)68(107)85-41(2)61(100)89-51(23-13-31-79-69(75)76)64(103)87-49(59(74)98)21-8-10-29-71)84-57(96)38-83-63(102)54(35-45-19-12-18-44-17-6-7-20-47(44)45)91-67(106)53(34-42-15-4-3-5-16-42)86-58(97)37-81-56(95)36-82-62(101)48(73)33-43-25-27-46(94)28-26-43/h3-7,12,15-20,25-28,40-41,48-55,93-94H,8-11,13-14,21-24,29-39,71-73H2,1-2H3,(H2,74,98)(H,81,95)(H,82,101)(H,83,102)(H,84,96)(H,85,107)(H,86,97)(H,87,103)(H,88,99)(H,89,100)(H,90,104)(H,91,106)(H,92,105)(H4,75,76,79)(H4,77,78,80)/t40-,41-,48-,49-,50-,51-,52-,53-,54-,55-/m0/s1
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| InChIKey |
NNVBZEMSNYXWLK-IFLAPUEESA-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