General Information of the Compound
| Compound ID |
CP0475214
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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-[(3,4,5-trihydroxyphenyl)formamido]propanamido]acetamido}pentanamide
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| Structure |
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| Formula |
C41H52N10O9
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| Molecular Weight |
828.928
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(O)c(O)c(O)c1)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/C41H52N10O9/c1-22(2)15-30(48-34(54)21-47-38(58)31(16-23-9-4-3-5-10-23)51-37(57)24-18-32(52)35(55)33(53)19-24)40(60)49-28(13-8-14-45-41(43)44)39(59)50-29(36(42)56)17-25-20-46-27-12-7-6-11-26(25)27/h3-7,9-12,18-20,22,28-31,46,52-53,55H,8,13-17,21H2,1-2H3,(H2,42,56)(H,47,58)(H,48,54)(H,49,60)(H,50,59)(H,51,57)(H4,43,44,45)/t28-,29-,30-,31-/m0/s1
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| InChIKey |
BDRNPRXVBPXHAU-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