General Information of the Compound
| Compound ID |
CP0166625
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| Compound Name |
(2E,4R)-N-[(1S)-4-carbamimidamido-1-{[(1S)-1-carbamoyl-2-(1H-indol-3-yl)ethyl]carbamoyl}butyl]-5-[(2S)-2-[(4-fluorophenyl)formamido]-3-phenylpropanamido]-4-hydroxy-2-(2-methylpropyl)pent-2-enamide
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| Structure |
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| Formula |
C42H52FN9O6
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| Molecular Weight |
797.933
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| Canonical SMILES |
CC(C)C\C(=C/[C@@H](O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(F)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/C42H52FN9O6/c1-25(2)19-28(21-31(53)24-49-40(57)36(20-26-9-4-3-5-10-26)52-38(55)27-14-16-30(43)17-15-27)39(56)50-34(13-8-18-47-42(45)46)41(58)51-35(37(44)54)22-29-23-48-33-12-7-6-11-32(29)33/h3-7,9-12,14-17,21,23,25,31,34-36,48,53H,8,13,18-20,22,24H2,1-2H3,(H2,44,54)(H,49,57)(H,50,56)(H,51,58)(H,52,55)(H4,45,46,47)/b28-21+/t31-,34+,35+,36+/m1/s1
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| InChIKey |
ZDPCJJXVDVOFRD-MZNXXXKPSA-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