General Information of the Compound
| Compound ID |
CP0389960
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| Compound Name |
(2S)-2-[[(1R)-1-carboxy-2-[1-[(5S)-5-carboxy-5-[5-[(3-iodobenzoyl)amino]pentanoylamino]pentyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]carbamoylamino]pentanedioic acid
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| Structure |
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| Formula |
C31H40IN5O13S
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| Molecular Weight |
849.654
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| Canonical SMILES |
OC(=O)CC[C@H](NC(=O)N[C@@H](CSC1CC(=O)N(CCCC[C@H](NC(=O)CCCCNC(=O)c2cccc(I)c2)C(O)=O)C1=O)C(O)=O)C(O)=O
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| InChI |
InChI=1S/C31H40IN5O13S/c32-18-7-5-6-17(14-18)26(42)33-12-3-1-9-23(38)34-19(28(44)45)8-2-4-13-37-24(39)15-22(27(37)43)51-16-21(30(48)49)36-31(50)35-20(29(46)47)10-11-25(40)41/h5-7,14,19-22H,1-4,8-13,15-16H2,(H,33,42)(H,34,38)(H,40,41)(H,44,45)(H,46,47)(H,48,49)(H2,35,36,50)/t19-,20-,21-,22?/m0/s1
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| InChIKey |
SPWXRTXRMWKLDC-RQLHVLPXSA-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