General Information of the Compound
| Compound ID |
CP0397561
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| Compound Name |
2-[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-N-[(2S)-1-[[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrazolidine-1-carboxamide
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| Structure |
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| Formula |
C47H57N13O6
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| Molecular Weight |
900.058
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| Canonical SMILES |
NCCCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)N1CCCN1C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(N)=O
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| InChI |
InChI=1S/C47H57N13O6/c48-18-9-8-17-38(42(50)61)55-44(63)39(21-29-11-2-1-3-12-29)56-45(64)40(22-30-25-52-36-15-6-4-13-33(30)36)58-47(66)60-20-10-19-59(60)46(65)41(23-31-26-53-37-16-7-5-14-34(31)37)57-43(62)35(49)24-32-27-51-28-54-32/h1-7,11-16,25-28,35,38-41,52-53H,8-10,17-24,48-49H2,(H2,50,61)(H,51,54)(H,55,63)(H,56,64)(H,57,62)(H,58,66)/t35-,38-,39+,40-,41+/m0/s1
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| InChIKey |
ULVDYNKBMSCUJK-CSDNOSTESA-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