General Information of the Compound
| Compound ID |
CP0378718
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| Compound Name |
(2S,5S,8R,12R)-5,8-dibenzyl-12-[(1,1-dioxothian-4-yl)amino]-2-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone
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| Structure |
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| Formula |
C38H44N6O6S
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| Molecular Weight |
712.873
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| Canonical SMILES |
O=C1C[C@@H](NC2CCS(=O)(=O)CC2)C(=O)NC[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1
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| InChI |
InChI=1S/C38H44N6O6S/c45-35-22-34(41-28-15-17-51(49,50)18-16-28)36(46)40-24-29(19-25-9-3-1-4-10-25)42-37(47)32(20-26-11-5-2-6-12-26)44-38(48)33(43-35)21-27-23-39-31-14-8-7-13-30(27)31/h1-14,23,28-29,32-34,39,41H,15-22,24H2,(H,40,46)(H,42,47)(H,43,45)(H,44,48)/t29-,32+,33+,34-/m1/s1
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| InChIKey |
UMSSCTNYYHRMNN-ODRDEDCPSA-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