General Information of the Compound
| Compound ID |
CP0407996
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| Compound Name |
(2S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-1-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C41H62N10O11S2
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| Molecular Weight |
935.14
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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(=O)N[C@@H](CC(C)C)C(N)=O
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| InChI |
InChI=1S/C41H62N10O11S2/c1-5-22(4)34-40(61)46-25(12-13-31(42)53)36(57)48-28(19-32(43)54)37(58)49-29(41(62)51-15-6-7-30(51)39(60)47-26(35(44)56)17-21(2)3)20-64-63-16-14-33(55)45-27(38(59)50-34)18-23-8-10-24(52)11-9-23/h8-11,21-22,25-30,34,52H,5-7,12-20H2,1-4H3,(H2,42,53)(H2,43,54)(H2,44,56)(H,45,55)(H,46,61)(H,47,60)(H,48,57)(H,49,58)(H,50,59)/t22-,25-,26-,27-,28-,29-,30-,34-/m0/s1
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| InChIKey |
XMLNUSNWFVYWNG-MPYLLPLASA-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