General Information of the Compound
| Compound ID |
CP0076733
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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]-methylamino]-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 |
C57H67F6N9O8
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| Molecular Weight |
1120.206
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)N(C)C(=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/C57H67F6N9O8/c1-31(2)19-45(53(78)69-46(25-37-29-65-44-16-11-10-15-41(37)44)52(77)66-28-36-22-38(56(58,59)60)26-39(23-36)57(61,62)63)70-54(79)47-17-12-18-72(47)55(80)48(24-35-13-8-7-9-14-35)71(6)49(74)30-67-50(75)34(5)68-51(76)43(64)27-42-32(3)20-40(73)21-33(42)4/h7-11,13-16,20-23,26,29,31,34,43,45-48,65,73H,12,17-19,24-25,27-28,30,64H2,1-6H3,(H,66,77)(H,67,75)(H,68,76)(H,69,78)(H,70,79)/t34-,43-,45-,46-,47-,48-/m0/s1
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| InChIKey |
VQUPRWGMQYINPZ-CTZPLLSNSA-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