General Information of the Compound
| Compound ID |
CP0336175
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-6-[[3-oxo-3-(N-[1-(2-phenylethyl)piperidin-4-yl]anilino)propyl]carbamoylamino]hexanamide
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| Structure |
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| Formula |
C101H143N27O15
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| Molecular Weight |
1975.429
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)NCCC(=O)N(C1CCN(CCc2ccccc2)CC1)c1ccccc1)C(=O)N[C@@H](C(C)C)C(N)=O
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| InChI |
InChI=1S/C101H143N27O15/c1-62(2)55-80(123-95(140)81(57-66-27-12-7-13-28-66)118-84(130)61-116-88(133)64(5)117-89(134)74(102)56-68-39-41-72(129)42-40-68)94(139)121-77(36-22-48-110-98(104)105)90(135)119-78(37-23-49-111-99(106)107)91(136)124-82(58-67-29-14-8-15-30-67)96(141)122-79(38-24-50-112-100(108)109)92(137)125-83(59-69-60-115-75-34-19-18-33-73(69)75)97(142)120-76(93(138)126-86(63(3)4)87(103)132)35-20-21-47-113-101(143)114-51-43-85(131)128(70-31-16-9-17-32-70)71-45-53-127(54-46-71)52-44-65-25-10-6-11-26-65/h6-19,25-34,39-42,60,62-64,71,74,76-83,86,115,129H,20-24,35-38,43-59,61,102H2,1-5H3,(H2,103,132)(H,116,133)(H,117,134)(H,118,130)(H,119,135)(H,120,142)(H,121,139)(H,122,141)(H,123,140)(H,124,136)(H,125,137)(H,126,138)(H4,104,105,110)(H4,106,107,111)(H4,108,109,112)(H2,113,114,143)/t64-,74+,76+,77+,78+,79+,80+,81+,82-,83+,86+/m1/s1
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| InChIKey |
XTEZWFLMGFMXTK-QBJQTMLLSA-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