1VX

(1S,2R)-2-{[(1S)-5-methyl-1-[(1-oxo-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 Count63
Chiral Atom Count3
Bond Count67
Aromatic Bond Count12
2D diagram of 1VX
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Chemical Component Summary

Name(1S,2R)-2-{[(1S)-5-methyl-1-[(1-oxo-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)-5-methyl-1-[(3-oxidanylidene-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]carbonyl]cyclohexane-1-carboxylic acid
FormulaC27 H30 N2 O4
Molecular Weight446.538
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(O)C5CCCCC5C(=O)N2C(c1c(c(ccc1)C)CC2)CN4C(=O)c3ccccc3C4
SMILESCACTVS3.385Cc1cccc2[CH](CN3Cc4ccccc4C3=O)N(CCc12)C(=O)[CH]5CCCC[CH]5C(O)=O
SMILESOpenEye OEToolkits1.7.6Cc1cccc2c1CCN(C2CN3Cc4ccccc4C3=O)C(=O)C5CCCCC5C(=O)O
Canonical SMILESCACTVS3.385 Cc1cccc2[C@@H](CN3Cc4ccccc4C3=O)N(CCc12)C(=O)[C@@H]5CCCC[C@@H]5C(O)=O
Canonical SMILESOpenEye OEToolkits1.7.6 Cc1cccc2c1CCN([C@@H]2CN3Cc4ccccc4C3=O)C(=O)[C@@H]5CCCC[C@@H]5C(=O)O
InChIInChI1.03 InChI=1S/C27H30N2O4/c1-17-7-6-12-21-19(17)13-14-29(26(31)22-10-4-5-11-23(22)27(32)33)24(21)16-28-15-18-8-2-3-9-20(18)25(28)30/h2-3,6-9,12,22-24H,4-5,10-11,13-16H2,1H3,(H,32,33)/t22-,23+,24-/m1/s1
InChIKeyInChI1.03 YTUXAQFRBNUADX-TZRRMPRUSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3890847
PubChem 72771092
ChEMBL CHEMBL3890847