General Information of the Compound
| Compound ID |
CP0418894
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| Compound Name |
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-(pent-4-ynoylamino)hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C44H58N8O9
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| Molecular Weight |
842.995
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| Canonical SMILES |
CCCC[C@H](N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCNC(=O)CCC#C)NC(C)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
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| InChI |
InChI=1S/C44H58N8O9/c1-5-7-21-37(43(60)50-35(26-39(55)56)42(59)49-34(40(45)57)24-29-16-10-9-11-17-29)52(4)44(61)36(25-30-27-47-32-19-13-12-18-31(30)32)51-41(58)33(48-28(3)53)20-14-15-23-46-38(54)22-8-6-2/h2,9-13,16-19,27,33-37,47H,5,7-8,14-15,20-26H2,1,3-4H3,(H2,45,57)(H,46,54)(H,48,53)(H,49,59)(H,50,60)(H,51,58)(H,55,56)/t33-,34-,35-,36-,37-/m0/s1
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| InChIKey |
YNCSVKRHKOTPIU-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