General Information of the Compound
| Compound ID |
CP0487441
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| Compound Name |
N-[3-[3-[(2R)-3-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propyl]hexadecanamide
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| Formula |
C54H83N9O10S
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| Molecular Weight |
1050.378
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| Canonical SMILES |
CCCCCCCCCCCCCCCC(=O)NCCCN1C(=O)CC(SC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)C(N)=O)C1=O
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| InChI |
InChI=1S/C54H83N9O10S/c1-4-5-6-7-8-9-10-11-12-13-14-15-19-23-46(65)57-28-20-29-63-49(68)33-45(54(63)73)74-36-44(50(56)69)62-52(71)42(30-37(2)3)61-53(72)43(32-38-21-17-16-18-22-38)60-48(67)35-58-47(66)34-59-51(70)41(55)31-39-24-26-40(64)27-25-39/h16-18,21-22,24-27,37,41-45,64H,4-15,19-20,23,28-36,55H2,1-3H3,(H2,56,69)(H,57,65)(H,58,66)(H,59,70)(H,60,67)(H,61,72)(H,62,71)/t41-,42-,43-,44-,45?/m0/s1
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| InChIKey |
PQNMDRSESKVMOM-MSDKKNTMSA-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