General Information of the Compound
| Compound ID |
CP0390039
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| Compound Name |
(2S)-2-[[(1R)-1-carboxy-2-[1-[(5S)-5-carboxy-5-[4-[(3-iodobenzoyl)amino]butanoylamino]pentyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]carbamoylamino]pentanedioic acid
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| Structure |
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| Formula |
C30H38IN5O13S
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| Molecular Weight |
835.627
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| Canonical SMILES |
OC(=O)CC[C@H](NC(=O)N[C@@H](CSC1CC(=O)N(CCCC[C@H](NC(=O)CCCNC(=O)c2cccc(I)c2)C(O)=O)C1=O)C(O)=O)C(O)=O
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| InChI |
InChI=1S/C30H38IN5O13S/c31-17-6-3-5-16(13-17)25(41)32-11-4-8-22(37)33-18(27(43)44)7-1-2-12-36-23(38)14-21(26(36)42)50-15-20(29(47)48)35-30(49)34-19(28(45)46)9-10-24(39)40/h3,5-6,13,18-21H,1-2,4,7-12,14-15H2,(H,32,41)(H,33,37)(H,39,40)(H,43,44)(H,45,46)(H,47,48)(H2,34,35,49)/t18-,19-,20-,21?/m0/s1
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| InChIKey |
DOSJFJNLVCMBLZ-AVJWEPTDSA-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