General Information of the Compound
| Compound ID |
CP0495412
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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-(4-aminophenyl)propanoyl]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 |
C68H107N23O15
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| Molecular Weight |
1486.75
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| Canonical SMILES |
C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccc(N)cc1)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/C68H107N23O15/c1-37-28-44(93)29-38(2)45(37)32-46(72)60(100)81-33-54(94)80-34-56(96)85-52(30-41-14-6-5-7-15-41)65(105)90-51(31-42-20-22-43(71)23-21-42)61(101)82-35-55(95)83-39(3)58(98)87-50(19-13-27-79-68(76)77)63(103)89-48(17-9-11-25-70)64(104)91-53(36-92)66(106)84-40(4)59(99)88-49(18-12-26-78-67(74)75)62(102)86-47(57(73)97)16-8-10-24-69/h5-7,14-15,20-23,28-29,39-40,46-53,92-93H,8-13,16-19,24-27,30-36,69-72H2,1-4H3,(H2,73,97)(H,80,94)(H,81,100)(H,82,101)(H,83,95)(H,84,106)(H,85,96)(H,86,102)(H,87,98)(H,88,99)(H,89,103)(H,90,105)(H,91,104)(H4,74,75,78)(H4,76,77,79)/t39-,40-,46-,47-,48-,49-,50-,51-,52-,53-/m0/s1
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| InChIKey |
CQKYEALUPHGVAA-AFYMLCFISA-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