General Information of the Compound
| Compound ID |
CP0445747
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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-(1H-pyrrol-2-ylformamido)propanamido]acetamido}pentanamide
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| Structure |
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| Formula |
C39H51N11O6
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| Molecular Weight |
769.908
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc[nH]1)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/C39H51N11O6/c1-23(2)18-31(47-33(51)22-46-35(53)32(19-24-10-4-3-5-11-24)50-36(54)28-14-8-16-43-28)38(56)48-29(15-9-17-44-39(41)42)37(55)49-30(34(40)52)20-25-21-45-27-13-7-6-12-26(25)27/h3-8,10-14,16,21,23,29-32,43,45H,9,15,17-20,22H2,1-2H3,(H2,40,52)(H,46,53)(H,47,51)(H,48,56)(H,49,55)(H,50,54)(H4,41,42,44)/t29-,30-,31-,32-/m0/s1
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| InChIKey |
XQDUEMSZASDDDR-YDPTYEFTSA-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