General Information of the Compound
Compound ID |
CP0528650
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Compound Name |
(S)-6-Amino-2-[(R)-2-[(4-benzoyl-piperazine-1-carbonyl)-amino]-3-(1H-indol-3-yl)-propionylamino]-hexanoic acid tert-butyl ester
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Structure |
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Formula |
C33H44N6O5
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Molecular Weight |
604.752
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Canonical SMILES |
CC(C)(C)OC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)N1CCN(CC1)C(=O)c1ccccc1
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InChI |
InChI=1S/C33H44N6O5/c1-33(2,3)44-31(42)27(15-9-10-16-34)36-29(40)28(21-24-22-35-26-14-8-7-13-25(24)26)37-32(43)39-19-17-38(18-20-39)30(41)23-11-5-4-6-12-23/h4-8,11-14,22,27-28,35H,9-10,15-21,34H2,1-3H3,(H,36,40)(H,37,43)/t27-,28+/m0/s1
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InChIKey |
PJSSGYOORDRLIP-WUFINQPMSA-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
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