General Information of the Compound
| Compound ID |
CP0376671
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| Compound Name |
(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C56H70N10O9S
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| Molecular Weight |
1059.304
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| Canonical SMILES |
CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
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| InChI |
InChI=1S/C56H70N10O9S/c1-34(2)27-44(52(71)62-43(50(58)69)24-26-76-3)61-49(68)33-60-51(70)45(29-35-13-6-4-7-14-35)63-53(72)46(30-36-15-8-5-9-16-36)64-54(73)47(31-38-32-59-42-18-11-10-17-40(38)42)65-55(74)48-19-12-25-66(48)56(75)41(57)28-37-20-22-39(67)23-21-37/h4-11,13-18,20-23,32,34,41,43-48,59,67H,12,19,24-31,33,57H2,1-3H3,(H2,58,69)(H,60,70)(H,61,68)(H,62,71)(H,63,72)(H,64,73)(H,65,74)/t41-,43-,44-,45-,46-,47-,48-/m0/s1
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| InChIKey |
UKFQIMWHDWIVOT-MCDJICJRSA-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: PT01515, Mu-type opioid receptor