General Information of the Compound
| Compound ID |
CP0563159
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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]-6-[[amino(diethylamino)methylidene]amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]hexanamide
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| Structure |
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| Formula |
C45H63N11O8
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| Molecular Weight |
886.068
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| Canonical SMILES |
CCN(CC)C(=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/C45H63N11O8/c1-3-56(4-2)45(48)49-23-15-14-22-33(41(61)53-34(40(47)60)24-30-16-8-5-9-17-30)52-43(63)36(26-32-20-12-7-13-21-32)54-44(64)37(29-57)55-42(62)35(25-31-18-10-6-11-19-31)51-39(59)28-50-38(58)27-46/h5-13,16-21,33-37,57H,3-4,14-15,22-29,46H2,1-2H3,(H2,47,60)(H2,48,49)(H,50,58)(H,51,59)(H,52,63)(H,53,61)(H,54,64)(H,55,62)/t33-,34-,35-,36-,37-/m0/s1
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| InChIKey |
AQGBMOUJAJQFQY-LTLCPEALSA-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