General Information of the Compound
| Compound ID |
CP0445749
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| Compound Name |
(2S)-N-[(1S)-4-carbamimidamido-1-{[(1S)-1-carbamoyl-2-(1H-indol-3-yl)ethyl]carbamoyl}butyl]-2-{2-[(2S)-2-[(4-carbamimidamidophenyl)formamido]-3-phenylpropanamido]acetamido}-4-methylpentanamide
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| Structure |
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| Formula |
C42H55N13O6
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| Molecular Weight |
837.987
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(cc1)N=C(N)N)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/C42H55N13O6/c1-24(2)19-33(40(61)53-31(13-8-18-48-41(44)45)39(60)54-32(36(43)57)21-27-22-49-30-12-7-6-11-29(27)30)52-35(56)23-50-38(59)34(20-25-9-4-3-5-10-25)55-37(58)26-14-16-28(17-15-26)51-42(46)47/h3-7,9-12,14-17,22,24,31-34,49H,8,13,18-21,23H2,1-2H3,(H2,43,57)(H,50,59)(H,52,56)(H,53,61)(H,54,60)(H,55,58)(H4,44,45,48)(H4,46,47,51)/t31-,32-,33-,34-/m0/s1
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| InChIKey |
JHRZEIBKSYGXRV-CUPIEXAXSA-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