General Information of the Compound
| Compound ID |
CP0482721
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| Compound Name |
(3S,6R,16R,19S,22S,25R,28S,31S)-6-acetamido-3,19-dibenzyl-22,28-bis[3-(diaminomethylideneamino)propyl]-2,5,11,11,18,21,24,27,30-nonaoxo-25-(sulfanylmethyl)-8,11lambda6,14-trithia-1,4,17,20,23,26,29-heptazabicyclo[29.3.0]tetratriacontane-16-carboxamide
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| Structure |
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| Formula |
C50H75N15O11S4
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| Molecular Weight |
1190.512
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| Canonical SMILES |
CC(=O)N[C@H]1CSCCS(=O)(=O)CCSC[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/C50H75N15O11S4/c1-30(66)58-39-29-79-22-24-80(75,76)23-21-78-28-38(41(51)67)64-44(70)35(25-31-11-4-2-5-12-31)61-42(68)33(15-8-18-56-49(52)53)59-45(71)37(27-77)63-43(69)34(16-9-19-57-50(54)55)60-47(73)40-17-10-20-65(40)48(74)36(62-46(39)72)26-32-13-6-3-7-14-32/h2-7,11-14,33-40,77H,8-10,15-29H2,1H3,(H2,51,67)(H,58,66)(H,59,71)(H,60,73)(H,61,68)(H,62,72)(H,63,69)(H,64,70)(H4,52,53,56)(H4,54,55,57)/t33-,34-,35-,36-,37-,38-,39-,40-/m0/s1
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| InChIKey |
RGYKXJBVDZWPLT-TZPCGENMSA-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