General Information of the Compound
| Compound ID |
CP0088491
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| Compound Name |
(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]-N-[(2S)-1-[[(2S)-1-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C56H65F6N9O8
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| Molecular Weight |
1106.179
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F
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| InChI |
InChI=1S/C56H65F6N9O8/c1-30(2)18-44(52(77)69-45(24-36-28-64-43-15-10-9-14-40(36)43)51(76)65-27-35-21-37(55(57,58)59)25-38(22-35)56(60,61)62)70-53(78)47-16-11-17-71(47)54(79)46(23-34-12-7-6-8-13-34)68-48(73)29-66-49(74)33(5)67-50(75)42(63)26-41-31(3)19-39(72)20-32(41)4/h6-10,12-15,19-22,25,28,30,33,42,44-47,64,72H,11,16-18,23-24,26-27,29,63H2,1-5H3,(H,65,76)(H,66,74)(H,67,75)(H,68,73)(H,69,77)(H,70,78)/t33-,42-,44-,45-,46-,47-/m0/s1
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| InChIKey |
UQHGZONWCQCFEK-WYLKAJGDSA-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
Protein ID: PT01410, Substance-P receptor
Protein ID: PT02240, Substance-P receptor