General Information of the Compound
| Compound ID |
CP0466118
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| Compound Name |
(2S)-1-[(2S)-2-[[(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]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]pyrrolidine-2-carboxamide
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| Formula |
C59H94N18O12
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| Molecular Weight |
1247.515
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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(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
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| InChI |
InChI=1S/C59H94N18O12/c1-6-35(4)49(56(88)74-42(19-13-27-67-59(64)65)57(89)77-28-14-20-46(77)55(87)72-40(50(61)82)17-10-11-25-60)76-52(84)41(18-12-26-66-58(62)63)73-53(85)43(29-34(2)3)75-54(86)45(30-37-15-8-7-9-16-37)71-48(81)33-68-47(80)32-69-51(83)44(70-36(5)78)31-38-21-23-39(79)24-22-38/h7-9,15-16,21-24,34-35,40-46,49,79H,6,10-14,17-20,25-33,60H2,1-5H3,(H2,61,82)(H,68,80)(H,69,83)(H,70,78)(H,71,81)(H,72,87)(H,73,85)(H,74,88)(H,75,86)(H,76,84)(H4,62,63,66)(H4,64,65,67)/t35-,40-,41-,42-,43-,44-,45-,46-,49-/m0/s1
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| InChIKey |
VEGQLNMUJOVTKQ-AECWIZBESA-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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| ChEMBL ID | |||||||||||||||||||
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