JG0

1-[(8R,15S,18S)-15-(4-azanylbutyl)-18-(2-carbamimidamidoethyl)-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine

Created: 2022-05-23
Last modified:  2023-05-31

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Chemical Details

Formal Charge0
Atom Count94
Chiral Atom Count3
Bond Count95
Aromatic Bond Count6
2D diagram of JG0
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Chemical Component Summary

Name1-[(8R,15S,18S)-15-(4-azanylbutyl)-18-(2-carbamimidamidoethyl)-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine
Systematic Name (OpenEye OEToolkits)1-[(8~{R},15~{S},18~{S})-15-(4-azanylbutyl)-18-(2-carbamimidamidoethyl)-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine
FormulaC29 H48 N12 O5
Molecular Weight644.769
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385NCCCC[CH]1NC(=O)[CH](CCNC(N)=N)NC(=O)Cc2cccc(CNC(=O)CNC(=O)[CH](CCCCNC1=O)NC(N)=N)c2
SMILESOpenEye OEToolkits2.0.7c1cc2cc(c1)CNC(=O)CNC(=O)C(CCCCNC(=O)C(NC(=O)C(NC(=O)C2)CCNC(=N)N)CCCCN)NC(=N)N
Canonical SMILESCACTVS3.385 NCCCC[C@@H]1NC(=O)[C@H](CCNC(N)=N)NC(=O)Cc2cccc(CNC(=O)CNC(=O)[C@@H](CCCCNC1=O)NC(N)=N)c2
Canonical SMILESOpenEye OEToolkits2.0.7 [H]/N=C(/N)\NCC[C@H]1C(=O)N[C@H](C(=O)NCCCC[C@H](C(=O)NCC(=O)NCc2cccc(c2)CC(=O)N1)N/C(=N/[H])/N)CCCCN
InChIInChI1.06 InChI=1S/C29H48N12O5/c30-11-3-1-8-20-25(44)35-12-4-2-9-21(41-29(33)34)26(45)38-17-24(43)37-16-19-7-5-6-18(14-19)15-23(42)39-22(27(46)40-20)10-13-36-28(31)32/h5-7,14,20-22H,1-4,8-13,15-17,30H2,(H,35,44)(H,37,43)(H,38,45)(H,39,42)(H,40,46)(H4,31,32,36)(H4,33,34,41)/t20-,21+,22-/m0/s1
InChIKeyInChI1.06 BLTNNRHGYHMJIZ-BDTNDASRSA-N

Related Resource References

Resource NameReference
PubChem 168266200