General Information of the Compound
| Compound ID |
CP0460731
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| Compound Name |
(3R)-4-[[2-[[(2S)-1-[[(2S)-3-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-3-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C74H124N26O16
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| Molecular Weight |
1633.972
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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](CN)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](CC(O)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
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| InChI |
InChI=1S/C74H124N26O16/c1-5-42(4)59(70(115)95-51(23-15-33-88-74(84)85)71(116)100-34-16-24-56(100)69(114)94-48(20-10-12-30-76)64(109)97-52(35-41(2)3)66(111)91-47(60(79)105)19-9-11-29-75)99-65(110)50(22-14-32-87-73(82)83)92-63(108)49(21-13-31-86-72(80)81)93-68(113)55(39-77)98-67(112)53(37-43-17-7-6-8-18-43)90-57(102)40-89-62(107)54(38-58(103)104)96-61(106)46(78)36-44-25-27-45(101)28-26-44/h6-8,17-18,25-28,41-42,46-56,59,101H,5,9-16,19-24,29-40,75-78H2,1-4H3,(H2,79,105)(H,89,107)(H,90,102)(H,91,111)(H,92,108)(H,93,113)(H,94,114)(H,95,115)(H,96,106)(H,97,109)(H,98,112)(H,99,110)(H,103,104)(H4,80,81,86)(H4,82,83,87)(H4,84,85,88)/t42-,46-,47-,48-,49-,50-,51-,52-,53-,54+,55-,56-,59-/m0/s1
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| InChIKey |
HYPQMZQSIHSWQD-DSTXJKLOSA-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: PT01791, Delta-type opioid receptor
Protein ID: PT01460, Kappa-type opioid receptor
Protein ID: PT01549, Mu-type opioid receptor