General Information of the Compound
| Compound ID |
CP0260875
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| Compound Name |
2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1,3-benzothiazole-6-carboxamide
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| Structure |
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| Formula |
C36H57N11O8S
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| Molecular Weight |
803.988
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)c1nc2ccc(cc2s1)C(=O)N[C@@H](C(C)C)C(N)=O
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| InChI |
InChI=1S/C36H57N11O8S/c1-18(2)15-25(45-32(53)24(9-6-7-13-37)44-34(55)26(17-48)42-20(5)49)33(54)43-23(10-8-14-41-36(39)40)29(50)35-46-22-12-11-21(16-27(22)56-35)31(52)47-28(19(3)4)30(38)51/h11-12,16,18-19,23-26,28,48H,6-10,13-15,17,37H2,1-5H3,(H2,38,51)(H,42,49)(H,43,54)(H,44,55)(H,45,53)(H,47,52)(H4,39,40,41)/t23-,24-,25-,26-,28-/m0/s1
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| InChIKey |
MDTKEYLCTKYBSK-MGAMHGSISA-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