General Information of the Compound
| Compound ID |
CP0902763
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| Compound Name |
(3S,6R,9R)-9-benzyl-3-sec-butyl-5,6-dimethyl-2,3,5,6,8,9,11,12,13,14,15,16-dodecahydrobenzo[1][1,4,7,10]tetraazacyclooctadecine-4,7,10(1H)-trione
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| Structure |
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| Formula |
C31H44N4O3
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| Molecular Weight |
520.718
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NCc2ccccc2CCCCCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)N(C)C1=O
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| InChI |
InChI=1S/C31H44N4O3/c1-5-22(2)28-31(38)35(4)23(3)29(36)34-27(20-24-14-8-6-9-15-24)30(37)32-19-13-7-10-16-25-17-11-12-18-26(25)21-33-28/h6,8-9,11-12,14-15,17-18,22-23,27-28,33H,5,7,10,13,16,19-21H2,1-4H3,(H,32,37)(H,34,36)/t22-,23+,27+,28-/m0/s1
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| InChIKey |
IEXNKGGQUXYYBG-YRXNKSPZSA-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