General Information of the Compound
| Compound ID |
CP0559084
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| Compound Name |
(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(3R,6S,9S,12R,15S)-6-(2-amino-2-oxoethyl)-12-[(2-amino-2-oxoethyl)sulfanylmethyl]-9-(3-amino-3-oxopropyl)-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]pyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C43H64N12O13S2
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| Molecular Weight |
1021.19
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSCCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CSCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
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| InChI |
InChI=1S/C43H64N12O13S2/c1-22(2)15-26(37(62)48-18-34(46)59)52-42(67)31-5-3-13-55(31)43(68)30-20-69-14-4-6-36(61)49-27(16-23-7-9-24(56)10-8-23)39(64)53-29(19-70-21-35(47)60)41(66)50-25(11-12-32(44)57)38(63)51-28(17-33(45)58)40(65)54-30/h7-10,22,25-31,56H,3-6,11-21H2,1-2H3,(H2,44,57)(H2,45,58)(H2,46,59)(H2,47,60)(H,48,62)(H,49,61)(H,50,66)(H,51,63)(H,52,67)(H,53,64)(H,54,65)/t25-,26-,27-,28-,29-,30-,31-/m0/s1
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| InChIKey |
HHFMCNGLPRTJCJ-XIJWKTHWSA-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