KNR

1-[(8~{R},15~{S},18~{S})-18-(4-azanylbutyl)-15-butyl-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(26),22,24-trien-8-yl]guanidine

Created:2022-05-31
Last modified:  2022-08-22

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Chemical Details

Formal Charge0
Atom Count93
Chiral Atom Count3
Bond Count94
Aromatic Bond Count6
2D diagram of KNR
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Chemical Component Summary

Name1-[(8~{R},15~{S},18~{S})-18-(4-azanylbutyl)-15-butyl-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(26),22,24-trien-8-yl]guanidine
Systematic Name (OpenEye OEToolkits)1-[(8~{R},15~{S},18~{S})-18-(4-azanylbutyl)-15-butyl-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(26),22,24-trien-8-yl]guanidine
FormulaC30 H49 N9 O5
Molecular Weight615.767
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385CCCC[CH]1NC(=O)[CH](CCCCN)NC(=O)Cc2cccc(CNC(=O)CNC(=O)[CH](CCCCNC1=O)NC(N)=N)c2
SMILESOpenEye OEToolkits2.0.7CCCCC1C(=O)NCCCCC(C(=O)NCC(=O)NCc2cccc(c2)CC(=O)NC(C(=O)N1)CCCCN)NC(=N)N
Canonical SMILESCACTVS3.385 CCCC[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)Cc2cccc(CNC(=O)CNC(=O)[C@@H](CCCCNC1=O)NC(N)=N)c2
Canonical SMILESOpenEye OEToolkits2.0.7 [H]/N=C(\N)/N[C@@H]1CCCCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)Cc2cccc(c2)CNC(=O)CNC1=O)CCCCN)CCCC
InChIInChI1.06 InChI=1S/C30H49N9O5/c1-2-3-11-22-27(42)34-15-7-5-13-23(39-30(32)33)28(43)36-19-26(41)35-18-21-10-8-9-20(16-21)17-25(40)37-24(29(44)38-22)12-4-6-14-31/h8-10,16,22-24H,2-7,11-15,17-19,31H2,1H3,(H,34,42)(H,35,41)(H,36,43)(H,37,40)(H,38,44)(H4,32,33,39)/t22-,23+,24-/m0/s1
InChIKeyInChI1.06 FYKKPXKNPQGZNM-VXNXHJTFSA-N

Related Resource References

Resource NameReference
PubChem 164513567