General Information of the Compound
| Compound ID |
CP0484620
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| Compound Name |
(2S)-2-[[(1R)-1-carboxy-2-[1-[(5S)-5-carboxy-5-[3-[(3-iodobenzoyl)amino]propanoylamino]pentyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]carbamoylamino]pentanedioic acid
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| Structure |
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| Formula |
C29H36IN5O13S
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| Molecular Weight |
821.6
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| Canonical SMILES |
OC(=O)CC[C@H](NC(=O)N[C@@H](CSC1CC(=O)N(CCCC[C@H](NC(=O)CCNC(=O)c2cccc(I)c2)C(O)=O)C1=O)C(O)=O)C(O)=O
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| InChI |
InChI=1S/C29H36IN5O13S/c30-16-5-3-4-15(12-16)24(40)31-10-9-21(36)32-17(26(42)43)6-1-2-11-35-22(37)13-20(25(35)41)49-14-19(28(46)47)34-29(48)33-18(27(44)45)7-8-23(38)39/h3-5,12,17-20H,1-2,6-11,13-14H2,(H,31,40)(H,32,36)(H,38,39)(H,42,43)(H,44,45)(H,46,47)(H2,33,34,48)/t17-,18-,19-,20?/m0/s1
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| InChIKey |
NBNQEAONDPWJBO-TWQWKPIESA-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