General Information of the Compound
| Compound ID |
CP0473737
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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,N'-dimethylcarbamimidoyl)amino]hexanamide
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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 |
CN\C(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)=N/C
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| InChI |
InChI=1S/C43H59N11O8/c1-46-43(47-2)48-21-13-12-20-31(39(59)52-32(38(45)58)22-28-14-6-3-7-15-28)51-41(61)34(24-30-18-10-5-11-19-30)53-42(62)35(27-55)54-40(60)33(23-29-16-8-4-9-17-29)50-37(57)26-49-36(56)25-44/h3-11,14-19,31-35,55H,12-13,20-27,44H2,1-2H3,(H2,45,58)(H,49,56)(H,50,57)(H,51,61)(H,52,59)(H,53,62)(H,54,60)(H2,46,47,48)/t31-,32-,33-,34-,35-/m0/s1
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| InChIKey |
ZRXPHDCVRQCSFH-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