General Information of the Compound
| Compound ID |
CP0525291
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| Compound Name |
(S)-1-((4R,7S,10S,13S,16S,19R)-4-amino-16-(2-amino-2-oxoethyl)-13-(3-amino-3-oxopropyl)-10-sec-butyl-7-(4-hydroxybenzyl)-5,8,11,14,17-pentaoxo-1-thia-2-selena-6,9,12,15,18-pentaazacycloicosane-19-carbonyl)-N-((S)-1-(2-amino-2-oxoethylamino)-3-methylbutyl)pyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C42H66N12O11SSe
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| Molecular Weight |
1026.09
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)C[Se]SC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)NCC(N)=O
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| InChI |
InChI=1S/C42H66N12O11SSe/c1-5-22(4)35-41(64)48-26(12-13-31(44)56)37(60)50-28(17-32(45)57)38(61)51-29(42(65)54-14-6-7-30(54)40(63)52-34(15-21(2)3)47-18-33(46)58)19-66-67-20-25(43)36(59)49-27(39(62)53-35)16-23-8-10-24(55)11-9-23/h8-11,21-22,25-30,34-35,47,55H,5-7,12-20,43H2,1-4H3,(H2,44,56)(H2,45,57)(H2,46,58)(H,48,64)(H,49,59)(H,50,60)(H,51,61)(H,52,63)(H,53,62)/t22-,25-,26-,27-,28-,29-,30-,34-,35-/m0/s1
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| InChIKey |
FEWOPTXNHAORKB-PJCZHVSHSA-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