General Information of the Compound
| Compound ID |
CP0517315
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| Compound Name |
(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-methylpentanamide
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| Formula |
C48H75N15O10
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| Molecular Weight |
1022.223
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O
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| InChI |
InChI=1S/C48H75N15O10/c1-6-28(4)40(46(73)60-33(41(49)68)14-10-20-54-47(50)51)63-43(70)34(15-11-21-55-48(52)53)61-44(71)35(22-27(2)3)62-45(72)37(23-30-12-8-7-9-13-30)59-39(67)26-56-38(66)25-57-42(69)36(58-29(5)64)24-31-16-18-32(65)19-17-31/h7-9,12-13,16-19,27-28,33-37,40,65H,6,10-11,14-15,20-26H2,1-5H3,(H2,49,68)(H,56,66)(H,57,69)(H,58,64)(H,59,67)(H,60,73)(H,61,71)(H,62,72)(H,63,70)(H4,50,51,54)(H4,52,53,55)/t28-,33-,34-,35-,36-,37-,40-/m0/s1
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| InChIKey |
DFZXNMRSOUHRAB-AJUYTZQHSA-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