General Information of the Compound
| Compound ID |
CP0534450
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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]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-6-[(N'-methylcarbamimidoyl)amino]hexanamide
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| Structure |
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| Formula |
C42H57N11O8
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| Molecular Weight |
843.987
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| Canonical SMILES |
CNC(=N)NCCCC[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/C42H57N11O8/c1-46-42(45)47-20-12-11-19-30(38(58)51-31(37(44)57)21-27-13-5-2-6-14-27)50-40(60)33(23-29-17-9-4-10-18-29)52-41(61)34(26-54)53-39(59)32(22-28-15-7-3-8-16-28)49-36(56)25-48-35(55)24-43/h2-10,13-18,30-34,54H,11-12,19-26,43H2,1H3,(H2,44,57)(H,48,55)(H,49,56)(H,50,60)(H,51,58)(H,52,61)(H,53,59)(H3,45,46,47)/t30-,31-,32-,33-,34-/m0/s1
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| InChIKey |
RLNQLIPFGIKYBH-LJADHVKFSA-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