General Information of the Compound
| Compound ID |
CP0504687
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| Compound Name |
tert-butyl N-[(2S)-1-[[(2R)-1-[(9-amino-9-oxononyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-1-oxo-3-phenylpropan-2-yl]carbamate
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| Structure |
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| Formula |
C33H48N4O5
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| Molecular Weight |
580.77
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| Canonical SMILES |
CC(C)(C)OC(=O)N[C@@](C)(Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCCCCCCCCC(N)=O
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| InChI |
InChI=1S/C33H48N4O5/c1-32(2,3)42-31(41)37-33(4,24-26-19-13-10-14-20-26)30(40)36-27(23-25-17-11-9-12-18-25)29(39)35-22-16-8-6-5-7-15-21-28(34)38/h9-14,17-20,27H,5-8,15-16,21-24H2,1-4H3,(H2,34,38)(H,35,39)(H,36,40)(H,37,41)/t27-,33+/m1/s1
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| InChIKey |
HJAQMJATMQOAIW-SYBRLPANSA-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: PT01199, Neuromedin-K receptor
Protein ID: PT01410, Substance-P receptor