General Information of the Compound
| Compound ID |
CP0491908
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| Compound Name |
4-(3,5-Dipropyl-phenyl)-1-pentanoylamino-cyclohexanecarboxylic acid ((R)-1-{(S)-1-[(S)-1-(carbamoylmethyl-carbamoyl)-2-(1H-indol-3-yl)-ethylcarbamoyl]-4-guanidino-butylcarbamoyl}-2-phenyl-ethyl)-amide
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| Formula |
C52H72N10O6
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| Molecular Weight |
933.212
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| Canonical SMILES |
CCCCC(=O)N[C@@]1(CC[C@@H](CC1)c1cc(CCC)cc(CCC)c1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O
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| InChI |
InChI=1S/C52H72N10O6/c1-4-7-21-46(64)62-52(24-22-37(23-25-52)38-28-35(14-5-2)27-36(29-38)15-6-3)50(68)61-43(30-34-16-9-8-10-17-34)49(67)59-42(20-13-26-56-51(54)55)48(66)60-44(47(65)58-33-45(53)63)31-39-32-57-41-19-12-11-18-40(39)41/h8-12,16-19,27-29,32,37,42-44,57H,4-7,13-15,20-26,30-31,33H2,1-3H3,(H2,53,63)(H,58,65)(H,59,67)(H,60,66)(H,61,68)(H,62,64)(H4,54,55,56)/t37-,42-,43+,44-,52+/m0/s1
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| InChIKey |
HURJNGZLWSCYSV-TUPZJJEMSA-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