7PZ

1-[(5~{R},8~{R},15~{S},18~{S})-15,18-bis(4-azanylbutyl)-4,7,14,17,20-pentakis(oxidanylidene)-5-propan-2-yl-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine

Created: 2021-10-12
Last modified:  2022-08-10

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Chemical Details

Formal Charge0
Atom Count104
Chiral Atom Count4
Bond Count105
Aromatic Bond Count6
2D diagram of 7PZ
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Chemical Component Summary

Name1-[(5~{R},8~{R},15~{S},18~{S})-15,18-bis(4-azanylbutyl)-4,7,14,17,20-pentakis(oxidanylidene)-5-propan-2-yl-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine
Systematic Name (OpenEye OEToolkits)1-[(5~{R},8~{R},15~{S},18~{S})-15,18-bis(4-azanylbutyl)-4,7,14,17,20-pentakis(oxidanylidene)-5-propan-2-yl-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine
FormulaC33 H56 N10 O5
Molecular Weight672.862
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CC(C)[CH]1NC(=O)[CH](CCCCNC(=O)[CH](CCCCN)NC(=O)[CH](CCCCN)NC(=O)Cc2cccc(CNC1=O)c2)NC(N)=N
SMILESOpenEye OEToolkits2.0.7CC(C)C1C(=O)NCc2cccc(c2)CC(=O)NC(C(=O)NC(C(=O)NCCCCC(C(=O)N1)NC(=N)N)CCCCN)CCCCN
Canonical SMILESCACTVS3.385 CC(C)[C@H]1NC(=O)[C@@H](CCCCNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)Cc2cccc(CNC1=O)c2)NC(N)=N
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)[C@H](NC1=O)C(C)C)CCCCN)CCCCN
InChIInChI1.03 InChI=1S/C33H56N10O5/c1-21(2)28-32(48)39-20-23-11-9-10-22(18-23)19-27(44)40-25(13-4-7-16-35)30(46)41-24(12-3-6-15-34)29(45)38-17-8-5-14-26(31(47)43-28)42-33(36)37/h9-11,18,21,24-26,28H,3-8,12-17,19-20,34-35H2,1-2H3,(H,38,45)(H,39,48)(H,40,44)(H,41,46)(H,43,47)(H4,36,37,42)/t24-,25-,26+,28+/m0/s1
InChIKeyInChI1.03 RGYZTJZNDKRVTG-WDTRASESSA-N

Related Resource References

Resource NameReference
PubChem 164607203