General Information of the Compound
| Compound ID |
CP0440168
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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,N'-trimethylcarbamimidoyl)amino]hexanamide
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| Structure |
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| Formula |
C44H61N11O8
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| Molecular Weight |
872.041
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| Canonical SMILES |
C\N=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)C
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| InChI |
InChI=1S/C44H61N11O8/c1-47-44(55(2)3)48-22-14-13-21-32(40(60)52-33(39(46)59)23-29-15-7-4-8-16-29)51-42(62)35(25-31-19-11-6-12-20-31)53-43(63)36(28-56)54-41(61)34(24-30-17-9-5-10-18-30)50-38(58)27-49-37(57)26-45/h4-12,15-20,32-36,56H,13-14,21-28,45H2,1-3H3,(H2,46,59)(H,47,48)(H,49,57)(H,50,58)(H,51,62)(H,52,60)(H,53,63)(H,54,61)/t32-,33-,34-,35-,36-/m0/s1
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| InChIKey |
DTNIJMWZXRUYPC-XYPUQJIVSA-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