General Information of the Compound
| Compound ID |
CP0445524
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| Compound Name |
(11R,14S,20S,23S,26R,29S,32S,35R)-11-acetamido-14,32-dibenzyl-23,29-bis[3-(diaminomethylideneamino)propyl]-12,15,21,24,27,30,33-heptaoxo-26-(sulfanylmethyl)-9,37-dithia-13,16,22,25,28,31,34-heptazatetracyclo[37.3.1.13,7.016,20]tetratetraconta-1(43),3(44),4,6,39,41-hexaene-35-carboxamide
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| Structure |
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| Formula |
C61H81N15O9S3
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| Molecular Weight |
1264.616
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| Canonical SMILES |
CC(=O)N[C@H]1CSCc2cccc(Cc3cccc(CSC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)NC1=O)C(N)=O)c3)c2
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| InChI |
InChI=1S/C61H81N15O9S3/c1-37(77)69-50-36-88-34-43-20-9-18-41(29-43)27-40-17-8-19-42(28-40)33-87-35-49(52(62)78)75-55(81)46(30-38-13-4-2-5-14-38)72-53(79)44(21-10-24-67-60(63)64)70-56(82)48(32-86)74-54(80)45(22-11-25-68-61(65)66)71-58(84)51-23-12-26-76(51)59(85)47(73-57(50)83)31-39-15-6-3-7-16-39/h2-9,13-20,28-29,44-51,86H,10-12,21-27,30-36H2,1H3,(H2,62,78)(H,69,77)(H,70,82)(H,71,84)(H,72,79)(H,73,83)(H,74,80)(H,75,81)(H4,63,64,67)(H4,65,66,68)/t44-,45-,46-,47-,48-,49-,50-,51-/m0/s1
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| InChIKey |
RCYNGCHEKPUMFX-HTSIWFDASA-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