General Information of the Compound
| Compound ID |
CP0541176
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| Compound Name |
3-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-10-yl]propanamide
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| Structure |
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| Formula |
C35H52N8O9S2
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| Molecular Weight |
792.982
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@@H]1C
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| InChI |
InChI=1S/C35H52N8O9S2/c1-4-19(2)30-34(51)39-23(11-12-27(36)45)31(48)40-25(17-28(37)46)32(49)41-26(35(52)43-14-5-6-20(43)3)18-54-53-15-13-29(47)38-24(33(50)42-30)16-21-7-9-22(44)10-8-21/h7-10,19-20,23-26,30,44H,4-6,11-18H2,1-3H3,(H2,36,45)(H2,37,46)(H,38,47)(H,39,51)(H,40,48)(H,41,49)(H,42,50)/t19-,20-,23-,24-,25-,26-,30-/m0/s1
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| InChIKey |
BYECZOAQBNXGRF-GUNWQGKWSA-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