39D

4-{2-[(1S)-1-({[trans-4-(aminomethyl)cyclohexyl]carbonyl}amino)-2-phenylethyl]-1H-imidazol-4-yl}benzamide

Created: 2014-07-11
Last modified:  2014-12-03

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Chemical Details

Formal Charge0
Atom Count64
Chiral Atom Count1
Bond Count67
Aromatic Bond Count17
2D diagram of 39D
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Chemical Component Summary

Name4-{2-[(1S)-1-({[trans-4-(aminomethyl)cyclohexyl]carbonyl}amino)-2-phenylethyl]-1H-imidazol-4-yl}benzamide
Systematic Name (OpenEye OEToolkits)4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexyl]carbonylamino]-2-phenyl-ethyl]-1H-imidazol-4-yl]benzamide
FormulaC26 H31 N5 O2
Molecular Weight445.557
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(NC(c1nc(cn1)c2ccc(C(=O)N)cc2)Cc3ccccc3)C4CCC(CN)CC4
SMILESCACTVS3.385NC[CH]1CC[CH](CC1)C(=O)N[CH](Cc2ccccc2)c3[nH]cc(n3)c4ccc(cc4)C(N)=O
SMILESOpenEye OEToolkits1.9.2c1ccc(cc1)CC(c2[nH]cc(n2)c3ccc(cc3)C(=O)N)NC(=O)C4CCC(CC4)CN
Canonical SMILESCACTVS3.385 NC[C@@H]1CC[C@H](CC1)C(=O)N[C@@H](Cc2ccccc2)c3[nH]cc(n3)c4ccc(cc4)C(N)=O
Canonical SMILESOpenEye OEToolkits1.9.2 c1ccc(cc1)C[C@@H](c2[nH]cc(n2)c3ccc(cc3)C(=O)N)NC(=O)C4CCC(CC4)CN
InChIInChI1.03 InChI=1S/C26H31N5O2/c27-15-18-6-8-21(9-7-18)26(33)31-22(14-17-4-2-1-3-5-17)25-29-16-23(30-25)19-10-12-20(13-11-19)24(28)32/h1-5,10-13,16,18,21-22H,6-9,14-15,27H2,(H2,28,32)(H,29,30)(H,31,33)/t18-,21-,22-/m0/s1
InChIKeyInChI1.03 UXCQKLRVLBOFGG-NYVOZVTQSA-N