UZZ

1-[(3~{S},6~{S},9~{S},19~{R})-3,6-bis(4-azanylbutyl)-2,5,8,12,15,18-hexakis(oxidanylidene)-9-(phenylmethyl)-1,4,7,11,14,17-hexazacyclotricos-19-yl]guanidine

Created: 2021-03-31
Last modified:  2022-04-06

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Chemical Details

Formal Charge0
Atom Count105
Chiral Atom Count4
Bond Count106
Aromatic Bond Count6
2D diagram of UZZ
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Chemical Component Summary

Name1-[(3~{S},6~{S},9~{S},19~{R})-3,6-bis(4-azanylbutyl)-2,5,8,12,15,18-hexakis(oxidanylidene)-9-(phenylmethyl)-1,4,7,11,14,17-hexazacyclotricos-19-yl]guanidine
Systematic Name (OpenEye OEToolkits)1-[(3~{S},6~{S},9~{S},19~{R})-3,6-bis(4-azanylbutyl)-2,5,8,12,15,18-hexakis(oxidanylidene)-9-(phenylmethyl)-1,4,7,11,14,17-hexazacyclotricos-19-yl]guanidine
FormulaC33 H55 N11 O6
Molecular Weight701.86
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385NCCCC[CH]1NC(=O)[CH](CCCCN)NC(=O)[CH](CNC(=O)CNC(=O)CNC(=O)[CH](CCCCNC1=O)NC(N)=N)Cc2ccccc2
SMILESOpenEye OEToolkits2.0.7c1ccc(cc1)CC2CNC(=O)CNC(=O)CNC(=O)C(CCCCNC(=O)C(NC(=O)C(NC2=O)CCCCN)CCCCN)NC(=N)N
Canonical SMILESCACTVS3.385 NCCCC[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CNC(=O)CNC(=O)CNC(=O)[C@@H](CCCCNC1=O)NC(N)=N)Cc2ccccc2
Canonical SMILESOpenEye OEToolkits2.0.7 [H]/N=C(/N)\N[C@@H]1CCCCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CNC(=O)CNC(=O)CNC1=O)Cc2ccccc2)CCCCN)CCCCN
InChIInChI1.03 InChI=1S/C33H55N11O6/c34-15-7-4-12-24-30(48)38-17-9-6-14-25(44-33(36)37)31(49)41-21-28(46)40-20-27(45)39-19-23(18-22-10-2-1-3-11-22)29(47)42-26(32(50)43-24)13-5-8-16-35/h1-3,10-11,23-26H,4-9,12-21,34-35H2,(H,38,48)(H,39,45)(H,40,46)(H,41,49)(H,42,47)(H,43,50)(H4,36,37,44)/t23-,24-,25+,26-/m0/s1
InChIKeyInChI1.03 PQMSGIZCMOTKLV-SSUZURRFSA-N

Related Resource References

Resource NameReference
PubChem 163183337