General Information of the Compound
| Compound ID |
CP0385718
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| Compound Name |
tert-butyl N-[(2S)-1-(2,2-diphenylethylamino)-1-oxo-6-[[(3S)-2-(4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexan-2-yl]carbamate
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| Structure |
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| Formula |
C45H54N4O5
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| Molecular Weight |
730.95
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| Canonical SMILES |
CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCCc1ccccc1)C(=O)NCC(c1ccccc1)c1ccccc1
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| InChI |
InChI=1S/C45H54N4O5/c1-45(2,3)54-44(53)48-39(42(51)47-31-38(34-21-9-5-10-22-34)35-23-11-6-12-24-35)27-15-16-29-46-43(52)40-30-36-25-13-14-26-37(36)32-49(40)41(50)28-17-20-33-18-7-4-8-19-33/h4-14,18-19,21-26,38-40H,15-17,20,27-32H2,1-3H3,(H,46,52)(H,47,51)(H,48,53)/t39-,40-/m0/s1
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| InChIKey |
CHPPGLUAARMMEB-ZAQUEYBZSA-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