General Information of the Compound
| Compound ID |
CP0381394
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| Compound Name |
(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(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]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C47H61N9O8S
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| Molecular Weight |
912.127
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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](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/C47H61N9O8S/c1-28(2)22-37(44(61)53-36(42(49)59)19-21-65-3)52-41(58)27-51-43(60)38(24-29-10-5-4-6-11-29)54-45(62)39(25-31-26-50-35-13-8-7-12-33(31)35)55-46(63)40-14-9-20-56(40)47(64)34(48)23-30-15-17-32(57)18-16-30/h4-8,10-13,15-18,26,28,34,36-40,50,57H,9,14,19-25,27,48H2,1-3H3,(H2,49,59)(H,51,60)(H,52,58)(H,53,61)(H,54,62)(H,55,63)/t34-,36-,37-,38-,39-,40-/m0/s1
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| InChIKey |
ACGXKOXXJWJWLJ-WUUXXMBLSA-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