QDQ

~{N}-[2-[[(2~{S})-3-[[(2~{S})-3-[[1-[2-[2-[2-[4-[4-[5-(acetamidomethyl)-2-oxidanylidene-1,3-oxazolidin-3-yl]-2-fluoranyl-phenyl]piperazin-1-yl]-2-oxidanylidene-ethoxy]ethoxy]ethyl]-1,2,3-triazol-4-yl]methylamino]-2-[[2,3-bis(oxidanyl)phenyl]carbonylamino]-3-oxidanylidene-propyl]amino]-2-[[2,3-bis(oxidanyl)phenyl]carbonylamino]-3-oxidanylidene-propyl]amino]-2-oxidanylidene-ethyl]-2,3-bis(oxidanyl)benzamide

Created: 2020-06-08
Last modified:  2020-07-29

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Chemical Details

Formal Charge0
Atom Count148
Chiral Atom Count2
Bond Count154
Aromatic Bond Count29
2D diagram of QDQ
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Chemical Component Summary

Name~{N}-[2-[[(2~{S})-3-[[(2~{S})-3-[[1-[2-[2-[2-[4-[4-[5-(acetamidomethyl)-2-oxidanylidene-1,3-oxazolidin-3-yl]-2-fluoranyl-phenyl]piperazin-1-yl]-2-oxidanylidene-ethoxy]ethoxy]ethyl]-1,2,3-triazol-4-yl]methylamino]-2-[[2,3-bis(oxidanyl)phenyl]carbonylamino]-3-oxidanylidene-propyl]amino]-2-[[2,3-bis(oxidanyl)phenyl]carbonylamino]-3-oxidanylidene-propyl]amino]-2-oxidanylidene-ethyl]-2,3-bis(oxidanyl)benzamide
Systematic Name (OpenEye OEToolkits)~{N}-[2-[[(2~{S})-3-[[(2~{S})-3-[[1-[2-[2-[2-[4-[4-[(5~{S})-5-(acetamidomethyl)-2-oxidanylidene-1,3-oxazolidin-3-yl]-2-fluoranyl-phenyl]piperazin-1-yl]-2-oxidanylidene-ethoxy]ethoxy]ethyl]-1,2,3-triazol-4-yl]methylamino]-2-[[2,3-bis(oxidanyl)phenyl]carbonylamino]-3-oxidanylidene-propyl]amino]-2-[[2,3-bis(oxidanyl)phenyl]carbonylamino]-3-oxidanylidene-propyl]amino]-2-oxidanylidene-ethyl]-2,3-bis(oxidanyl)benzamide
FormulaC54 H62 F N13 O18
Molecular Weight1,200.145
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CC(=O)NCC1CN(C(=O)O1)c2ccc(N3CCN(CC3)C(=O)COCCOCCn4cc(CNC(=O)[CH](CNC(=O)[CH](CNC(=O)CNC(=O)c5cccc(O)c5O)NC(=O)c6cccc(O)c6O)NC(=O)c7cccc(O)c7O)nn4)c(F)c2
SMILESOpenEye OEToolkits2.0.7CC(=O)NCC1CN(C(=O)O1)c2ccc(c(c2)F)N3CCN(CC3)C(=O)COCCOCCn4cc(nn4)CNC(=O)C(CNC(=O)C(CNC(=O)CNC(=O)c5cccc(c5O)O)NC(=O)c6cccc(c6O)O)NC(=O)c7cccc(c7O)O
Canonical SMILESCACTVS3.385 CC(=O)NCC1CN(C(=O)O1)c2ccc(N3CCN(CC3)C(=O)COCCOCCn4cc(CNC(=O)[C@H](CNC(=O)[C@H](CNC(=O)CNC(=O)c5cccc(O)c5O)NC(=O)c6cccc(O)c6O)NC(=O)c7cccc(O)c7O)nn4)c(F)c2
Canonical SMILESOpenEye OEToolkits2.0.7 CC(=O)NC[C@H]1CN(C(=O)O1)c2ccc(c(c2)F)N3CCN(CC3)C(=O)COCCOCCn4cc(nn4)CNC(=O)[C@H](CNC(=O)[C@H](CNC(=O)CNC(=O)c5cccc(c5O)O)NC(=O)c6cccc(c6O)O)NC(=O)c7cccc(c7O)O
InChIInChI1.03 InChI=1S/C54H62FN13O18/c1-30(69)56-23-33-28-68(54(83)86-33)32-11-12-40(37(55)21-32)65-13-15-66(16-14-65)45(74)29-85-20-19-84-18-17-67-27-31(63-64-67)22-58-52(81)39(62-51(80)36-7-4-10-43(72)48(36)77)25-59-53(82)38(61-50(79)35-6-3-9-42(71)47(35)76)24-57-44(73)26-60-49(78)34-5-2-8-41(70)46(34)75/h2-12,21,27,33,38-39,70-72,75-77H,13-20,22-26,28-29H2,1H3,(H,56,69)(H,57,73)(H,58,81)(H,59,82)(H,60,78)(H,61,79)(H,62,80)/t33?,38-,39-/m0/s1
InChIKeyInChI1.03 OQJXSZUYGZCTKY-ACLHFTIQSA-N

Related Resource References

Resource NameReference
PubChem 146681134