General Information of the Compound
| Compound ID |
CP0534680
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| Compound Name |
(2S)-N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]-4-methyl-2-[[[(2S)-2-(2-methylpropanoylamino)-3-phenylpropanoyl]amino]carbamoylamino]pentanamide
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| Structure |
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| Formula |
C38H55N11O6
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| Molecular Weight |
761.929
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| Canonical SMILES |
CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
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| InChI |
InChI=1S/C38H55N11O6/c1-22(2)18-30(47-38(55)49-48-36(54)31(46-33(51)23(3)4)19-24-12-7-6-8-13-24)35(53)44-28(16-11-17-42-37(40)41-5)34(52)45-29(32(39)50)20-25-21-43-27-15-10-9-14-26(25)27/h6-10,12-15,21-23,28-31,43H,11,16-20H2,1-5H3,(H2,39,50)(H,44,53)(H,45,52)(H,46,51)(H,48,54)(H3,40,41,42)(H2,47,49,55)/t28-,29-,30-,31-/m0/s1
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| InChIKey |
BTUWCXGRKOPUGL-ORYMTKCHSA-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