General Information of the Compound
| Compound ID |
CP0488660
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| Compound Name |
(2S)-6-amino-2-[[(2R)-2-[[[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-[(4-phenylphenyl)methyl]carbamoyl]amino]-3-phenylpropanoyl]amino]hexanamide
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| Structure |
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| Formula |
C49H58N12O6
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| Molecular Weight |
911.081
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| Canonical SMILES |
C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)NN(Cc1ccc(cc1)-c1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
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| InChI |
InChI=1S/C49H58N12O6/c1-31(56-47(65)43(25-36-27-54-40-17-9-8-16-38(36)40)58-46(64)39(51)26-37-28-53-30-55-37)45(63)60-61(29-33-19-21-35(22-20-33)34-14-6-3-7-15-34)49(67)59-42(24-32-12-4-2-5-13-32)48(66)57-41(44(52)62)18-10-11-23-50/h2-9,12-17,19-22,27-28,30-31,39,41-43,54H,10-11,18,23-26,29,50-51H2,1H3,(H2,52,62)(H,53,55)(H,56,65)(H,57,66)(H,58,64)(H,59,67)(H,60,63)/t31-,39-,41-,42+,43+/m0/s1
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| InChIKey |
UDGOAEKUCJMDOD-SUXFWTRESA-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