General Information of the Compound
| Compound ID |
CP0266417
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| Compound Name |
(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methyl-N-[2-oxo-2-(N-[1-(2-phenylethyl)piperidin-4-yl]anilino)ethyl]pentanamide
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| Structure |
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| Formula |
C51H66N8O7
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| Molecular Weight |
903.138
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| Canonical SMILES |
CC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N(C1CCN(CCc2ccccc2)CC1)c1ccccc1
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| InChI |
InChI=1S/C51H66N8O7/c1-4-43(56-48(63)42(52)31-38-20-22-41(60)23-21-38)49(64)53-33-46(61)55-45(32-37-16-10-6-11-17-37)51(66)57-44(30-35(2)3)50(65)54-34-47(62)59(39-18-12-7-13-19-39)40-25-28-58(29-26-40)27-24-36-14-8-5-9-15-36/h5-23,35,40,42-45,60H,4,24-34,52H2,1-3H3,(H,53,64)(H,54,65)(H,55,61)(H,56,63)(H,57,66)/t42-,43+,44-,45-/m0/s1
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| InChIKey |
QABZKUPOTSMQRW-CSYVQODNSA-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: PT01200, Delta-type opioid receptor
Protein ID: PT01549, Mu-type opioid receptor