General Information of the Compound
| Compound ID |
CP0445750
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| Compound Name |
(2S)-N-[(1S)-4-carbamimidamido-1-{[(1S)-1-carbamoyl-2-(1H-indol-3-yl)ethyl]carbamoyl}butyl]-4-methyl-2-{2-[(2S)-3-phenyl-2-[(4-{[(pyridin-2-ylmethyl)amino]methyl}phenyl)formamido]propanamido]acetamido}pentanamide
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| Structure |
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| Formula |
C48H60N12O6
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| Molecular Weight |
901.086
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(CNCc2ccccn2)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
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| InChI |
InChI=1S/C48H60N12O6/c1-30(2)23-40(47(66)58-38(16-10-22-54-48(50)51)46(65)59-39(43(49)62)25-34-27-55-37-15-7-6-14-36(34)37)57-42(61)29-56-45(64)41(24-31-11-4-3-5-12-31)60-44(63)33-19-17-32(18-20-33)26-52-28-35-13-8-9-21-53-35/h3-9,11-15,17-21,27,30,38-41,52,55H,10,16,22-26,28-29H2,1-2H3,(H2,49,62)(H,56,64)(H,57,61)(H,58,66)(H,59,65)(H,60,63)(H4,50,51,54)/t38-,39-,40-,41-/m0/s1
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| InChIKey |
JWKXBVXEAQIUFK-MFDNGWNGSA-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