General Information of the Compound
| Compound ID |
CP0573628
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| Compound Name |
(4R,7S,10S,13S,16S)-16-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-10-benzyl-13-[3-(diaminomethylideneamino)propyl]-3,3-dimethyl-7-(naphthalen-1-ylmethyl)-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 |
C47H65N13O9S2
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| Molecular Weight |
1020.253
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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)(C)[C@H](NC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(O)=O
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| InChI |
InChI=1S/C47H65N13O9S2/c1-26(54-39(63)32(55-27(2)61)19-11-21-52-45(48)49)38(62)59-36-25-70-71-47(3,4)37(44(68)69)60-42(66)35(24-30-17-10-16-29-15-8-9-18-31(29)30)58-41(65)34(23-28-13-6-5-7-14-28)57-40(64)33(56-43(36)67)20-12-22-53-46(50)51/h5-10,13-18,26,32-37H,11-12,19-25H2,1-4H3,(H,54,63)(H,55,61)(H,56,67)(H,57,64)(H,58,65)(H,59,62)(H,60,66)(H,68,69)(H4,48,49,52)(H4,50,51,53)/t26-,32-,33-,34-,35-,36+,37+/m0/s1
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| InChIKey |
VZYVQNRLEZKUFV-WZYRFBKWSA-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