General Information of the Compound
| Compound ID |
CP0477256
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| Compound Name |
(3S,6R,11R,14S,17S,20R,23S,26S)-6-acetamido-3,14-dibenzyl-17,23-bis[3-(diaminomethylideneamino)propyl]-2,5,13,16,19,22,25-heptaoxo-20-(sulfanylmethyl)-8,9-dithia-1,4,12,15,18,21,24-heptazabicyclo[24.3.0]nonacosane-11-carboxamide
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| Structure |
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| Formula |
C46H67N15O9S3
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| Molecular Weight |
1070.339
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| Canonical SMILES |
CC(=O)N[C@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O)C(N)=O
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| InChI |
InChI=1S/C46H67N15O9S3/c1-26(62)54-35-25-73-72-24-34(37(47)63)60-40(66)31(21-27-11-4-2-5-12-27)57-38(64)29(15-8-18-52-45(48)49)55-41(67)33(23-71)59-39(65)30(16-9-19-53-46(50)51)56-43(69)36-17-10-20-61(36)44(70)32(58-42(35)68)22-28-13-6-3-7-14-28/h2-7,11-14,29-36,71H,8-10,15-25H2,1H3,(H2,47,63)(H,54,62)(H,55,67)(H,56,69)(H,57,64)(H,58,68)(H,59,65)(H,60,66)(H4,48,49,52)(H4,50,51,53)/t29-,30-,31-,32-,33-,34-,35-,36-/m0/s1
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| InChIKey |
RMRQANVJDURLLF-VTGDPKQBSA-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