General Information of the Compound
| Compound ID |
CP0406557
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| Compound Name |
(2S)-2-{2-[(2S)-2-({4-[(benzylamino)methyl]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 |
C49H61N11O6
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| Molecular Weight |
900.098
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(CNCc2ccccc2)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/C49H61N11O6/c1-31(2)24-41(48(66)58-39(18-11-23-54-49(51)52)47(65)59-40(44(50)62)26-36-29-55-38-17-10-9-16-37(36)38)57-43(61)30-56-46(64)42(25-32-12-5-3-6-13-32)60-45(63)35-21-19-34(20-22-35)28-53-27-33-14-7-4-8-15-33/h3-10,12-17,19-22,29,31,39-42,53,55H,11,18,23-28,30H2,1-2H3,(H2,50,62)(H,56,64)(H,57,61)(H,58,66)(H,59,65)(H,60,63)(H4,51,52,54)/t39-,40-,41-,42-/m0/s1
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| InChIKey |
GXLPNCKJGKTUFT-IWWWZYECSA-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