General Information of the Compound
| Compound ID |
CP0440170
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-[[amino-[ethyl(methyl)amino]methylidene]amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]pentanamide
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| Structure |
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| Formula |
C43H59N11O8
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| Molecular Weight |
858.014
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| Canonical SMILES |
CCN(C)C(=N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
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| InChI |
InChI=1S/C43H59N11O8/c1-3-54(2)43(46)47-21-13-20-31(39(59)51-32(38(45)58)22-28-14-7-4-8-15-28)50-41(61)34(24-30-18-11-6-12-19-30)52-42(62)35(27-55)53-40(60)33(23-29-16-9-5-10-17-29)49-37(57)26-48-36(56)25-44/h4-12,14-19,31-35,55H,3,13,20-27,44H2,1-2H3,(H2,45,58)(H2,46,47)(H,48,56)(H,49,57)(H,50,61)(H,51,59)(H,52,62)(H,53,60)/t31-,32-,33-,34-,35-/m0/s1
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| InChIKey |
KPLLYKWENRPINI-ZZTWKDBPSA-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