General Information of the Compound
| Compound ID |
CP0445940
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| Compound Name |
(4E,13S,16S)-16-acetamido-N-[(2S)-1-[[(2S)-5-carbamimidamido-1-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[(2S)-5-carbamimidamido-1-[[(2S,3S)-1-[[(2S)-5-carbamimidamido-1-[(2S)-2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-15-oxo-2,7-dioxa-14-azatricyclo[16.2.2.28,11]tetracosa-1(21),4,8,10,18(22),19,23-heptaene-13-carboxamide
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| Structure |
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| Formula |
C80H125N25O14
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| Molecular Weight |
1661.041
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2ccc(OC\C=C\COc3ccc(C[C@H](NC(C)=O)C(=O)N1)cc3)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
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| InChI |
InChI=1S/C80H125N25O14/c1-6-48(4)65(75(116)100-59(25-17-39-94-80(89)90)76(117)105-40-18-26-64(105)74(115)96-55(66(82)107)21-10-11-35-81)104-69(110)58(24-16-38-93-79(87)88)97-67(108)56(22-14-36-91-77(83)84)98-70(111)60(43-47(2)3)101-68(109)57(23-15-37-92-78(85)86)99-72(113)62(44-50-19-8-7-9-20-50)103-73(114)63-46-52-29-33-54(34-30-52)119-42-13-12-41-118-53-31-27-51(28-32-53)45-61(71(112)102-63)95-49(5)106/h7-9,12-13,19-20,27-34,47-48,55-65H,6,10-11,14-18,21-26,35-46,81H2,1-5H3,(H2,82,107)(H,95,106)(H,96,115)(H,97,108)(H,98,111)(H,99,113)(H,100,116)(H,101,109)(H,102,112)(H,103,114)(H,104,110)(H4,83,84,91)(H4,85,86,92)(H4,87,88,93)(H4,89,90,94)/b13-12+/t48-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-/m0/s1
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| InChIKey |
HBXKLFAMHCWCAF-ARWJZCBYSA-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: PT01460, Kappa-type opioid receptor
Protein ID: PT01549, Mu-type opioid receptor