General Information of the Compound
| Compound ID |
CP0382214
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| Compound Name |
(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(hexadecanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanediamide
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| Structure |
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| Formula |
C92H159N17O23
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| Molecular Weight |
1871.38
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| Canonical SMILES |
CCCCCCCCCCCCCCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NC(C)(C)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(N)=O)C(N)=O
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| InChI |
InChI=1S/C92H159N17O23/c1-6-7-8-9-10-11-12-13-14-15-16-17-24-35-80(111)99-39-42-122-44-46-124-48-50-126-52-54-128-56-58-130-60-62-132-64-63-131-61-59-129-57-55-127-53-51-125-49-47-123-45-43-121-41-36-81(112)108-92(4,5)89(120)107-77(67-71-30-22-19-23-31-71)86(117)105-75(65-69(2)3)84(115)106-76(66-70-28-20-18-21-29-70)85(116)103-73(33-26-38-101-91(97)98)88(119)109-40-27-34-78(109)87(118)102-72(32-25-37-100-90(95)96)83(114)104-74(82(94)113)68-79(93)110/h18-23,28-31,69,72-78H,6-17,24-27,32-68H2,1-5H3,(H2,93,110)(H2,94,113)(H,99,111)(H,102,118)(H,103,116)(H,104,114)(H,105,117)(H,106,115)(H,107,120)(H,108,112)(H4,95,96,100)(H4,97,98,101)/t72-,73-,74-,75-,76-,77+,78-/m0/s1
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| InChIKey |
ZBCRTODNNIGSBA-GDZWLLOJSA-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: PT02993, Neuromedin-U receptor 1
Protein ID: PT04426, Neuromedin-U receptor 2