General Information of the Compound
| Compound ID |
CP0457065
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| Compound Name |
(4R,7S,10S,13S,16R)-7,10-dibenzyl-16-[[(2S)-2-[4-(diaminomethylideneamino)butanoylamino]propanoyl]amino]-13-[3-(diaminomethylideneamino)propyl]-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carboxylic acid
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| Structure |
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| Formula |
C38H54N12O8S2
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| Molecular Weight |
871.06
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| Canonical SMILES |
C[C@H](NC(=O)CCCNC(N)=N)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(O)=O
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| InChI |
InChI=1S/C38H54N12O8S2/c1-22(45-30(51)15-9-17-44-38(41)42)31(52)49-28-20-59-60-21-29(36(57)58)50-34(55)27(19-24-12-6-3-7-13-24)48-33(54)26(18-23-10-4-2-5-11-23)47-32(53)25(46-35(28)56)14-8-16-43-37(39)40/h2-7,10-13,22,25-29H,8-9,14-21H2,1H3,(H,45,51)(H,46,56)(H,47,53)(H,48,54)(H,49,52)(H,50,55)(H,57,58)(H4,39,40,43)(H4,41,42,44)/t22-,25-,26-,27-,28-,29-/m0/s1
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| InChIKey |
VPFHAAQJNHBRGG-AGEVTBPVSA-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