General Information of the Compound
| Compound ID |
CP0381405
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-3-amino-2-[[(2S)-2-[[(2S)-2-(3-cyclohexylpropanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanediamide
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| Structure |
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| Formula |
C39H70N12O8
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| Molecular Weight |
835.065
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)CCC1CCCCC1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CN)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/C39H70N12O8/c1-22(2)18-27(46-32(53)15-14-24-10-6-5-7-11-24)35(56)49-28(19-23(3)4)36(57)50-29(21-40)38(59)51-17-9-13-30(51)37(58)47-25(12-8-16-45-39(43)44)34(55)48-26(33(42)54)20-31(41)52/h22-30H,5-21,40H2,1-4H3,(H2,41,52)(H2,42,54)(H,46,53)(H,47,58)(H,48,55)(H,49,56)(H,50,57)(H4,43,44,45)/t25-,26-,27-,28-,29-,30-/m0/s1
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| InChIKey |
GXEWWEPRKCMGJF-WPMUBMLPSA-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