General Information of the Compound
| Compound ID |
CP0549460
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| Compound Name |
(2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-2,4-diamino-4-oxobutanoyl]pyrrolidine-2-carbonyl]-methylamino]propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]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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| Structure |
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| Formula |
C67H96N18O14
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| Molecular Weight |
1377.617
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)N(C)C(=O)[C@@H]1CCCN1C(=O)[C@H](N)CC(N)=O)C(=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/C67H96N18O14/c1-38(2)33-48(81-62(95)49(35-41-19-10-6-11-20-41)80-57(90)39(3)83(4)66(99)52-25-16-32-85(52)64(97)43(68)37-55(71)88)60(93)82-50(36-42-21-12-7-13-22-42)61(94)78-46(27-29-54(70)87)65(98)84-31-15-24-51(84)63(96)77-45(26-28-53(69)86)59(92)76-44(23-14-30-75-67(73)74)58(91)79-47(56(72)89)34-40-17-8-5-9-18-40/h5-13,17-22,38-39,43-52H,14-16,23-37,68H2,1-4H3,(H2,69,86)(H2,70,87)(H2,71,88)(H2,72,89)(H,76,92)(H,77,96)(H,78,94)(H,79,91)(H,80,90)(H,81,95)(H,82,93)(H4,73,74,75)/t39-,43+,44-,45-,46-,47-,48-,49-,50-,51-,52-/m0/s1
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| InChIKey |
QMWZUHUCXHAVHQ-XPKSBRBGSA-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: PT04406, Neuropeptide FF receptor 1
Protein ID: PT02666, Neuropeptide FF receptor 2