General Information of the Compound
| Compound ID |
CP0369952
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-N'-[2-oxo-2-(N-[1-(2-phenylethyl)piperidin-4-yl]anilino)ethyl]pentanediamide
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| Structure |
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| Formula |
C61H83N11O10
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| Molecular Weight |
1130.402
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| Canonical SMILES |
CC(C)[C@H](NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)N[C@@H](CCC(=O)NCC(=O)N(C1CCN(CCc2ccccc2)CC1)c1ccccc1)C(N)=O
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| InChI |
InChI=1S/C61H83N11O10/c1-38(2)52(58(80)66-48(54(63)76)27-28-50(74)64-37-51(75)72(44-21-15-10-16-22-44)45-30-33-71(34-31-45)32-29-41-17-11-8-12-18-41)68-59(81)53(39(3)4)69-60(82)61(6,7)70-57(79)49(36-42-19-13-9-14-20-42)67-55(77)40(5)65-56(78)47(62)35-43-23-25-46(73)26-24-43/h8-26,38-40,45,47-49,52-53,73H,27-37,62H2,1-7H3,(H2,63,76)(H,64,74)(H,65,78)(H,66,80)(H,67,77)(H,68,81)(H,69,82)(H,70,79)/t40-,47+,48+,49+,52+,53+/m1/s1
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| InChIKey |
OOOQPXIKDXSCRA-BVWCKYCNSA-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