General Information of the Compound
| Compound ID |
CP0509271
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| Compound Name |
(10R,13S,19S,22S,25R,28S,31S,34R)-10-acetamido-13,31-dibenzyl-22,28-bis[3-(diaminomethylideneamino)propyl]-11,14,20,23,26,29,32-heptaoxo-25-(sulfanylmethyl)-2-oxa-8,36-dithia-12,15,21,24,27,30,33-heptazatetracyclo[36.2.2.23,6.015,19]tetratetraconta-1(40),3(44),4,6(43),38,41-hexaene-34-carboxamide
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| Structure |
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| Formula |
C60H79N15O10S3
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| Molecular Weight |
1266.588
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| Canonical SMILES |
CC(=O)N[C@H]1CSCc2ccc(Oc3ccc(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)cc3)cc2
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| InChI |
InChI=1S/C60H79N15O10S3/c1-36(76)68-49-35-88-33-40-20-24-42(25-21-40)85-41-22-18-39(19-23-41)32-87-34-48(51(61)77)74-54(80)45(29-37-11-4-2-5-12-37)71-52(78)43(15-8-26-66-59(62)63)69-55(81)47(31-86)73-53(79)44(16-9-27-67-60(64)65)70-57(83)50-17-10-28-75(50)58(84)46(72-56(49)82)30-38-13-6-3-7-14-38/h2-7,11-14,18-25,43-50,86H,8-10,15-17,26-35H2,1H3,(H2,61,77)(H,68,76)(H,69,81)(H,70,83)(H,71,78)(H,72,82)(H,73,79)(H,74,80)(H4,62,63,66)(H4,64,65,67)/t43-,44-,45-,46-,47-,48-,49-,50-/m0/s1
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| InChIKey |
DVJQUBYJUUHDSH-COQAPAFSSA-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