General Information of the Compound
| Compound ID |
CP0553939
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| Compound Name |
(2S)-2-[[(1R)-2-[1-[(5S)-5-[(2-benzamidoacetyl)amino]-5-carboxypentyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]carbamoylamino]pentanedioic acid
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| Structure |
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| Formula |
C28H35N5O13S
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| Molecular Weight |
681.677
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| Canonical SMILES |
OC(=O)CC[C@H](NC(=O)N[C@@H](CSC1CC(=O)N(CCCC[C@H](NC(=O)CNC(=O)c2ccccc2)C(O)=O)C1=O)C(O)=O)C(O)=O
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| InChI |
InChI=1S/C28H35N5O13S/c34-20(13-29-23(38)15-6-2-1-3-7-15)30-16(25(40)41)8-4-5-11-33-21(35)12-19(24(33)39)47-14-18(27(44)45)32-28(46)31-17(26(42)43)9-10-22(36)37/h1-3,6-7,16-19H,4-5,8-14H2,(H,29,38)(H,30,34)(H,36,37)(H,40,41)(H,42,43)(H,44,45)(H2,31,32,46)/t16-,17-,18-,19?/m0/s1
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| InChIKey |
ZZHQOGKACRRCBT-CMIFXSJHSA-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