AUB

4-[(trans-4-{[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]dec-1-ylcarbamoyl]amino}cyclohexyl)oxy]benzoic acid

Created:2013-11-07
Last modified:  2014-04-16

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Chemical Details

Formal Charge0
Atom Count62
Chiral Atom Count0
Bond Count66
Aromatic Bond Count6
2D diagram of AUB

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Chemical Component Summary

Name4-[(trans-4-{[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]dec-1-ylcarbamoyl]amino}cyclohexyl)oxy]benzoic acid
Systematic Name (OpenEye OEToolkits)4-[4-(1-adamantylcarbamoylamino)cyclohexyl]oxybenzoic acid
FormulaC24 H32 N2 O4
Molecular Weight412.522
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(O)c5ccc(OC4CCC(NC(=O)NC13CC2CC(C1)CC(C2)C3)CC4)cc5
SMILESCACTVS3.385OC(=O)c1ccc(O[CH]2CC[CH](CC2)NC(=O)NC34CC5CC(CC(C5)C3)C4)cc1
SMILESOpenEye OEToolkits1.7.6c1cc(ccc1C(=O)O)OC2CCC(CC2)NC(=O)NC34CC5CC(C3)CC(C5)C4
Canonical SMILESCACTVS3.385 OC(=O)c1ccc(O[C@@H]2CC[C@H](CC2)NC(=O)NC34CC5CC(CC(C5)C3)C4)cc1
Canonical SMILESOpenEye OEToolkits1.7.6 c1cc(ccc1C(=O)O)OC2CCC(CC2)NC(=O)NC34CC5CC(C3)CC(C5)C4
InChIInChI1.03 InChI=1S/C24H32N2O4/c27-22(28)18-1-5-20(6-2-18)30-21-7-3-19(4-8-21)25-23(29)26-24-12-15-9-16(13-24)11-17(10-15)14-24/h1-2,5-6,15-17,19,21H,3-4,7-14H2,(H,27,28)(H2,25,26,29)/t15-,16+,17-,19-,21-,24-
InChIKeyInChI1.03 KNBWKJBQDAQARU-GNCKNZPZSA-N

Related Resource References

Resource NameReference
CCDC/CSD FAZNEC