General Information of the Compound
| Compound ID |
CP0100639
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| Compound Name |
(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]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 |
C50H64N8O7
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| Molecular Weight |
889.111
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C1CCN(CCc2ccccc2)CC1)c1ccccc1
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| InChI |
InChI=1S/C50H64N8O7/c1-34(2)29-43(49(64)53-33-46(61)58(39-17-11-6-12-18-39)40-24-27-57(28-25-40)26-23-36-13-7-4-8-14-36)56-50(65)44(31-37-15-9-5-10-16-37)55-45(60)32-52-47(62)35(3)54-48(63)42(51)30-38-19-21-41(59)22-20-38/h4-22,34-35,40,42-44,59H,23-33,51H2,1-3H3,(H,52,62)(H,53,64)(H,54,63)(H,55,60)(H,56,65)/t35-,42+,43+,44+/m1/s1
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| InChIKey |
FSWZYRBMNOBTEJ-HIUUOTSJSA-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