M7R

(2R)-2-benzyl-3-(4-propoxy-3-{[({4-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]phenyl}carbonyl)amino]methyl}phenyl)propanoic acid

Created: 2010-09-07
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count85
Chiral Atom Count1
Bond Count90
Aromatic Bond Count18
2D diagram of M7R
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Chemical Component Summary

Name(2R)-2-benzyl-3-(4-propoxy-3-{[({4-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]phenyl}carbonyl)amino]methyl}phenyl)propanoic acid
Systematic Name (OpenEye OEToolkits)(2R)-2-[[3-[[[4-(1-adamantyl)phenyl]carbonylamino]methyl]-4-propoxy-phenyl]methyl]-3-phenyl-propanoic acid
FormulaC37 H43 N O4
Molecular Weight565.742
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(O)C(Cc1ccccc1)Cc2cc(c(OCCC)cc2)CNC(=O)c3ccc(cc3)C46CC5CC(CC(C4)C5)C6
SMILESCACTVS3.370CCCOc1ccc(C[CH](Cc2ccccc2)C(O)=O)cc1CNC(=O)c3ccc(cc3)[C]45C[CH]6[CH2]C([CH2][CH](C6)C4)C5
SMILESOpenEye OEToolkits1.7.0CCCOc1ccc(cc1CNC(=O)c2ccc(cc2)C34CC5CC(C3)CC(C5)C4)CC(Cc6ccccc6)C(=O)O
Canonical SMILESCACTVS3.370 CCCOc1ccc(C[C@@H](Cc2ccccc2)C(O)=O)cc1CNC(=O)c3ccc(cc3)[C]45C[CH]6[CH2]C([CH2][CH](C6)C4)C5
Canonical SMILESOpenEye OEToolkits1.7.0 CCCOc1ccc(cc1CNC(=O)c2ccc(cc2)C34CC5CC(C3)CC(C5)C4)C[C@@H](Cc6ccccc6)C(=O)O
InChIInChI1.03 InChI=1S/C37H43NO4/c1-2-14-42-34-13-8-26(19-31(36(40)41)18-25-6-4-3-5-7-25)20-32(34)24-38-35(39)30-9-11-33(12-10-30)37-21-27-15-28(22-37)17-29(16-27)23-37/h3-13,20,27-29,31H,2,14-19,21-24H2,1H3,(H,38,39)(H,40,41)/t27-,28+,29-,31-,37-/m1/s1
InChIKeyInChI1.03 XYMQLACGAYNBRX-FJRQOFADSA-N