5ST

methyl ~{N}-[4-[2-[(1~{S})-1-[[4-(aminomethyl)cyclohexyl]carbonylamino]-2-phenyl-ethyl]pyridin-4-yl]phenyl]carbamate

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

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Chemical Details

Formal Charge0
Atom Count70
Chiral Atom Count1
Bond Count73
Aromatic Bond Count18
2D diagram of 5ST
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Chemical Component Summary

Namemethyl ~{N}-[4-[2-[(1~{S})-1-[[4-(aminomethyl)cyclohexyl]carbonylamino]-2-phenyl-ethyl]pyridin-4-yl]phenyl]carbamate
Systematic Name (OpenEye OEToolkits)methyl ~{N}-[4-[2-[(1~{S})-1-[[4-(aminomethyl)cyclohexyl]carbonylamino]-2-phenyl-ethyl]pyridin-4-yl]phenyl]carbamate
FormulaC29 H34 N4 O3
Molecular Weight486.605
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385COC(=O)Nc1ccc(cc1)c2ccnc(c2)[CH](Cc3ccccc3)NC(=O)[CH]4CC[CH](CN)CC4
SMILESOpenEye OEToolkits2.0.4COC(=O)Nc1ccc(cc1)c2ccnc(c2)C(Cc3ccccc3)NC(=O)C4CCC(CC4)CN
Canonical SMILESCACTVS3.385 COC(=O)Nc1ccc(cc1)c2ccnc(c2)[C@H](Cc3ccccc3)NC(=O)[C@H]4CC[C@H](CN)CC4
Canonical SMILESOpenEye OEToolkits2.0.4 COC(=O)Nc1ccc(cc1)c2ccnc(c2)[C@H](Cc3ccccc3)NC(=O)C4CCC(CC4)CN
InChIInChI1.03 InChI=1S/C29H34N4O3/c1-36-29(35)32-25-13-11-22(12-14-25)24-15-16-31-26(18-24)27(17-20-5-3-2-4-6-20)33-28(34)23-9-7-21(19-30)8-10-23/h2-6,11-16,18,21,23,27H,7-10,17,19,30H2,1H3,(H,32,35)(H,33,34)/t21-,23-,27-/m0/s1
InChIKeyInChI1.03 YAJFVXIHHOXQOV-MYIHVTGJSA-N