General Information of the Compound
| Compound ID |
CP0499989
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| Compound Name |
(2S)-1-[[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]carbamoyl]-N-[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C38H50N12O6
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| Molecular Weight |
770.896
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| Canonical SMILES |
NCCCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)NNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(N)=O
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| InChI |
InChI=1S/C38H50N12O6/c39-15-7-6-13-29(33(41)51)45-35(53)30(17-23-9-2-1-3-10-23)47-37(55)32-14-8-16-50(32)38(56)49-48-36(54)31(18-24-20-43-28-12-5-4-11-26(24)28)46-34(52)27(40)19-25-21-42-22-44-25/h1-5,9-12,20-22,27,29-32,43H,6-8,13-19,39-40H2,(H2,41,51)(H,42,44)(H,45,53)(H,46,52)(H,47,55)(H,48,54)(H,49,56)/t27-,29-,30+,31+,32-/m0/s1
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| InChIKey |
NJYRGXRJNYQERA-SKRLODENSA-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