General Information of the Compound
| Compound ID |
CP0461252
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| Compound Name |
(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S,2R)-2-[6-[[(1S,2R)-1-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]hexa-2,4-diynoxy]-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C52H70N8O8
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| Molecular Weight |
935.18
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| Canonical SMILES |
CN[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1[C@@H](Cc2ccccc12)OCC#CC#CCO[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C
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| InChI |
InChI=1S/C52H70N8O8/c1-31(2)43(55-47(61)33(5)53-7)51(65)59-25-17-23-39(59)49(63)57-45-37-21-13-11-19-35(37)29-41(45)67-27-15-9-10-16-28-68-42-30-36-20-12-14-22-38(36)46(42)58-50(64)40-24-18-26-60(40)52(66)44(32(3)4)56-48(62)34(6)54-8/h11-14,19-22,31-34,39-46,53-54H,17-18,23-30H2,1-8H3,(H,55,61)(H,56,62)(H,57,63)(H,58,64)/t33-,34-,39-,40-,41+,42+,43-,44-,45-,46-/m0/s1
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| InChIKey |
JFNMFESDVXJTFA-AAEHSREKSA-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