1VV

(1S,2R)-2-{[(1S)-1-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}cyclohexanecarboxylic acid

Created: 2013-06-24
Last modified:  2014-02-19

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Chemical Details

Formal Charge0
Atom Count59
Chiral Atom Count3
Bond Count63
Aromatic Bond Count12
2D diagram of 1VV
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Chemical Component Summary

Name(1S,2R)-2-{[(1S)-1-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}cyclohexanecarboxylic acid
Systematic Name (OpenEye OEToolkits)(1S,2R)-2-[[(1S)-1-[[1,3-bis(oxidanylidene)isoindol-2-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]carbonyl]cyclohexane-1-carboxylic acid
FormulaC26 H26 N2 O5
Molecular Weight446.495
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(O)C5CCCCC5C(=O)N2C(c1c(cccc1)CC2)CN4C(=O)c3ccccc3C4=O
SMILESCACTVS3.385OC(=O)[CH]1CCCC[CH]1C(=O)N2CCc3ccccc3[CH]2CN4C(=O)c5ccccc5C4=O
SMILESOpenEye OEToolkits1.7.6c1ccc2c(c1)CCN(C2CN3C(=O)c4ccccc4C3=O)C(=O)C5CCCCC5C(=O)O
Canonical SMILESCACTVS3.385 OC(=O)[C@H]1CCCC[C@H]1C(=O)N2CCc3ccccc3[C@H]2CN4C(=O)c5ccccc5C4=O
Canonical SMILESOpenEye OEToolkits1.7.6 c1ccc2c(c1)CCN([C@@H]2CN3C(=O)c4ccccc4C3=O)C(=O)[C@@H]5CCCC[C@@H]5C(=O)O
InChIInChI1.03 InChI=1S/C26H26N2O5/c29-23(20-11-5-6-12-21(20)26(32)33)27-14-13-16-7-1-2-8-17(16)22(27)15-28-24(30)18-9-3-4-10-19(18)25(28)31/h1-4,7-10,20-22H,5-6,11-15H2,(H,32,33)/t20-,21+,22-/m1/s1
InChIKeyInChI1.03 LNENLABLFGGAFF-BHIFYINESA-N

Related Resource References

Resource NameReference
Pharos CHEMBL2381968
PubChem 56840728
ChEMBL CHEMBL2381968
ChEBI CHEBI:125341