General Information of the Compound
| Compound ID |
CP0406554
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| Compound Name |
2-{[(1S)-1-[({[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-1-carbamoyl-2-(1H-indol-3-yl)ethyl]carbamoyl}butyl]carbamoyl}-3-methylbutyl]carbamoyl}methyl)carbamoyl]-2-phenylethyl]carbamoyl}phenyl 2-hydroxybenzoate
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| Structure |
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| Formula |
C48H56N10O9
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| Molecular Weight |
917.037
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1OC(=O)c1ccccc1O)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/C48H56N10O9/c1-28(2)23-37(46(65)56-35(19-12-22-52-48(50)51)45(64)57-36(42(49)61)25-30-26-53-34-18-9-6-15-31(30)34)55-41(60)27-54-44(63)38(24-29-13-4-3-5-14-29)58-43(62)33-17-8-11-21-40(33)67-47(66)32-16-7-10-20-39(32)59/h3-11,13-18,20-21,26,28,35-38,53,59H,12,19,22-25,27H2,1-2H3,(H2,49,61)(H,54,63)(H,55,60)(H,56,65)(H,57,64)(H,58,62)(H4,50,51,52)/t35-,36-,37-,38-/m0/s1
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| InChIKey |
KPZGCJZIVBIZCL-ZQWQDMLBSA-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