General Information of the Compound
| Compound ID |
CP0487440
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| Compound Name |
(2S)-N-[(2S)-1-[[(2R)-1-amino-3-[1-[3-(hexadecanoylamino)propyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-1-[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxamide
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| Formula |
C66H95N11O14S
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| Molecular Weight |
1298.616
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| Canonical SMILES |
CCCCCCCCCCCCCCCC(=O)NCCCN1C(=O)CC(SC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(N)=O)C1=O
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| InChI |
InChI=1S/C66H95N11O14S/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-24-56(81)69-33-20-35-77-58(83)39-55(66(77)91)92-42-53(59(68)84)75-63(88)52(41-78)74-64(89)54-23-19-34-76(54)65(90)51(38-46-27-31-48(80)32-28-46)72-57(82)40-70-62(87)50(37-44-21-16-15-17-22-44)73-60(85)43(2)71-61(86)49(67)36-45-25-29-47(79)30-26-45/h15-17,21-22,25-32,43,49-55,78-80H,3-14,18-20,23-24,33-42,67H2,1-2H3,(H2,68,84)(H,69,81)(H,70,87)(H,71,86)(H,72,82)(H,73,85)(H,74,89)(H,75,88)/t43-,49+,50+,51+,52+,53+,54+,55?/m1/s1
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| InChIKey |
OZAQKXLVJIVSDP-GVRKOWRLSA-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