General Information of the Compound
| Compound ID |
CP0567622
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| Compound Name |
(4R,7S,10S,13S,16S)-16-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-7-benzyl-13-[3-(diaminomethylideneamino)propyl]-10-methyl-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 |
C35H55N13O9S2
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| Molecular Weight |
866.041
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| Canonical SMILES |
C[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(C)=O)C(=O)N[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(O)=O
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| InChI |
InChI=1S/C35H55N13O9S2/c1-18-27(50)46-24(15-21-9-5-4-6-10-21)31(54)48-26(33(56)57)17-59-58-16-25(32(55)45-23(30(53)43-18)12-8-14-41-35(38)39)47-28(51)19(2)42-29(52)22(44-20(3)49)11-7-13-40-34(36)37/h4-6,9-10,18-19,22-26H,7-8,11-17H2,1-3H3,(H,42,52)(H,43,53)(H,44,49)(H,45,55)(H,46,50)(H,47,51)(H,48,54)(H,56,57)(H4,36,37,40)(H4,38,39,41)/t18-,19-,22-,23-,24-,25+,26-/m0/s1
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| InChIKey |
RWULHNOCEASNNO-PCYMNQSWSA-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