General Information of the Compound
| Compound ID |
CP0421379
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| Compound Name |
(2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide
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| Formula |
C53H73N15O12
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| Molecular Weight |
1112.26
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| Canonical SMILES |
C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
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| InChI |
InChI=1S/C53H73N15O12/c1-30(62-47(75)35(54)26-33-16-18-34(69)19-17-33)46(74)61-29-44(72)63-40(28-32-12-6-3-7-13-32)50(78)66-38(21-23-43(56)71)52(80)68-25-9-15-41(68)51(79)65-37(20-22-42(55)70)49(77)64-36(14-8-24-60-53(58)59)48(76)67-39(45(57)73)27-31-10-4-2-5-11-31/h2-7,10-13,16-19,30,35-41,69H,8-9,14-15,20-29,54H2,1H3,(H2,55,70)(H2,56,71)(H2,57,73)(H,61,74)(H,62,75)(H,63,72)(H,64,77)(H,65,79)(H,66,78)(H,67,76)(H4,58,59,60)/t30-,35+,36+,37+,38+,39+,40+,41+/m1/s1
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| InChIKey |
FJFWWJRENUZMKT-DOXZELHRSA-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: PT00983, Kappa-type opioid receptor
Protein ID: PT01515, Mu-type opioid receptor
Protein ID: PT04406, Neuropeptide FF receptor 1
Protein ID: PT02666, Neuropeptide FF receptor 2