General Information of the Compound
| Compound ID |
CP0384196
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| Compound Name |
(3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2R,5R)-2-(1H-indol-3-ylmethyl)-2-methyl-3,12-dioxo-1,4-diazacyclododecane-5-carbonyl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C34H42N6O7
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| Molecular Weight |
646.745
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| Canonical SMILES |
C[C@]1(Cc2c[nH]c3ccccc23)NC(=O)CCCCCC[C@@H](NC1=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
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| InChI |
InChI=1S/C34H42N6O7/c1-34(19-22-20-36-24-14-10-9-13-23(22)24)33(47)39-25(15-7-2-3-8-16-28(41)40-34)31(45)38-27(18-29(42)43)32(46)37-26(30(35)44)17-21-11-5-4-6-12-21/h4-6,9-14,20,25-27,36H,2-3,7-8,15-19H2,1H3,(H2,35,44)(H,37,46)(H,38,45)(H,39,47)(H,40,41)(H,42,43)/t25-,26+,27+,34-/m1/s1
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| InChIKey |
IGRWACKWFPEOGV-ZIZQKJAQSA-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