General Information of the Compound
| Compound ID |
CP0406558
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| Compound Name |
(2S)-2-{2-[(2S)-2-{[4-(aminomethyl)phenyl]formamido}-3-phenylpropanamido]acetamido}-N-[(1S)-4-carbamimidamido-1-{[(1S)-1-carbamoyl-2-(1H-indol-3-yl)ethyl]carbamoyl}butyl]-4-methylpentanamide
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| Structure |
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| Formula |
C42H55N11O6
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| Molecular Weight |
809.973
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(CN)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/C42H55N11O6/c1-25(2)19-34(50-36(54)24-49-39(57)35(20-26-9-4-3-5-10-26)53-38(56)28-16-14-27(22-43)15-17-28)41(59)51-32(13-8-18-47-42(45)46)40(58)52-33(37(44)55)21-29-23-48-31-12-7-6-11-30(29)31/h3-7,9-12,14-17,23,25,32-35,48H,8,13,18-22,24,43H2,1-2H3,(H2,44,55)(H,49,57)(H,50,54)(H,51,59)(H,52,58)(H,53,56)(H4,45,46,47)/t32-,33-,34-,35-/m0/s1
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| InChIKey |
KESPGAOLRUGUDM-BBACVFHCSA-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