5SS

4-(aminomethyl)-~{N}-[(1~{S})-1-[4-(3-oxidanyl-1~{H}-indazol-5-yl)pyridin-2-yl]-2-phenyl-ethyl]cyclohexane-1-carboxamide

Created: 2015-11-24
Last modified:  2016-04-13

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Chemical Details

Formal Charge0
Atom Count66
Chiral Atom Count1
Bond Count70
Aromatic Bond Count22
2D diagram of 5SS
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Chemical Component Summary

Name4-(aminomethyl)-~{N}-[(1~{S})-1-[4-(3-oxidanyl-1~{H}-indazol-5-yl)pyridin-2-yl]-2-phenyl-ethyl]cyclohexane-1-carboxamide
Systematic Name (OpenEye OEToolkits)4-(aminomethyl)-~{N}-[(1~{S})-1-[4-(3-oxidanyl-1~{H}-indazol-5-yl)pyridin-2-yl]-2-phenyl-ethyl]cyclohexane-1-carboxamide
FormulaC28 H31 N5 O2
Molecular Weight469.578
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385NC[CH]1CC[CH](CC1)C(=O)N[CH](Cc2ccccc2)c3cc(ccn3)c4ccc5[nH]nc(O)c5c4
SMILESOpenEye OEToolkits2.0.4c1ccc(cc1)CC(c2cc(ccn2)c3ccc4c(c3)c(n[nH]4)O)NC(=O)C5CCC(CC5)CN
Canonical SMILESCACTVS3.385 NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc2ccccc2)c3cc(ccn3)c4ccc5[nH]nc(O)c5c4
Canonical SMILESOpenEye OEToolkits2.0.4 c1ccc(cc1)C[C@@H](c2cc(ccn2)c3ccc4c(c3)c(n[nH]4)O)NC(=O)C5CCC(CC5)CN
InChIInChI1.03 InChI=1S/C28H31N5O2/c29-17-19-6-8-20(9-7-19)27(34)31-26(14-18-4-2-1-3-5-18)25-16-22(12-13-30-25)21-10-11-24-23(15-21)28(35)33-32-24/h1-5,10-13,15-16,19-20,26H,6-9,14,17,29H2,(H,31,34)(H2,32,33,35)/t19-,20-,26-/m0/s1
InChIKeyInChI1.03 OTOUCEKJIQXXLM-DYLHXGEVSA-N