General Information of the Compound
| Compound ID |
CP0466119
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| Compound Name |
(2S)-1-[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]-N-[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S,3S)-1-[[(2S)-5-(diaminomethylideneamino)-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]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
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| Formula |
C60H96N18O11
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| Molecular Weight |
1245.543
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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)[C@@H]1CCCN1C(=O)CNC(=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(N)=O
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| InChI |
InChI=1S/C60H96N18O11/c1-5-36(4)49(57(88)73-43(19-12-28-69-60(66)67)58(89)78-30-14-21-47(78)56(87)71-41(50(63)81)17-9-10-26-61)76-52(83)42(18-11-27-68-59(64)65)72-53(84)44(31-35(2)3)74-54(85)45(33-37-15-7-6-8-16-37)75-55(86)46-20-13-29-77(46)48(80)34-70-51(82)40(62)32-38-22-24-39(79)25-23-38/h6-8,15-16,22-25,35-36,40-47,49,79H,5,9-14,17-21,26-34,61-62H2,1-4H3,(H2,63,81)(H,70,82)(H,71,87)(H,72,84)(H,73,88)(H,74,85)(H,75,86)(H,76,83)(H4,64,65,68)(H4,66,67,69)/t36-,40-,41-,42-,43-,44-,45-,46-,47-,49-/m0/s1
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| InChIKey |
GTMHRCTXZNYSIX-IVIUVZLUSA-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