V82

[4-[[[(2~{S})-2-[[2,3-bis(oxidanyl)phenyl]carbonylamino]-3-[[(2~{S})-2-[[2,3-bis(oxidanyl)phenyl]carbonylamino]-3-[2-[[2,3-bis(oxidanyl)phenyl]carbonylamino]ethanoylamino]propanoyl]amino]propanoyl]amino]methyl]-1,2,3-triazol-1-yl]methyl 4-[4-[(5~{S})-5-(acetamidomethyl)-2-oxidanylidene-1,3-oxazolidin-3-yl]-2-fluoranyl-phenyl]piperazine-1-carboxylate

Created: 2021-04-26
Last modified:  2021-08-04

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Chemical Details

Formal Charge0
Atom Count135
Chiral Atom Count3
Bond Count141
Aromatic Bond Count29
2D diagram of V82
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Chemical Component Summary

Name[4-[[[(2~{S})-2-[[2,3-bis(oxidanyl)phenyl]carbonylamino]-3-[[(2~{S})-2-[[2,3-bis(oxidanyl)phenyl]carbonylamino]-3-[2-[[2,3-bis(oxidanyl)phenyl]carbonylamino]ethanoylamino]propanoyl]amino]propanoyl]amino]methyl]-1,2,3-triazol-1-yl]methyl 4-[4-[(5~{S})-5-(acetamidomethyl)-2-oxidanylidene-1,3-oxazolidin-3-yl]-2-fluoranyl-phenyl]piperazine-1-carboxylate
Systematic Name (OpenEye OEToolkits)[4-[[[(2~{S})-2-[[2,3-bis(oxidanyl)phenyl]carbonylamino]-3-[[(2~{S})-2-[[2,3-bis(oxidanyl)phenyl]carbonylamino]-3-[2-[[2,3-bis(oxidanyl)phenyl]carbonylamino]ethanoylamino]propanoyl]amino]propanoyl]amino]methyl]-1,2,3-triazol-1-yl]methyl 4-[4-[(5~{S})-5-(acetamidomethyl)-2-oxidanylidene-1,3-oxazolidin-3-yl]-2-fluoranyl-phenyl]piperazine-1-carboxylate
FormulaC50 H54 F N13 O17
Molecular Weight1,128.039
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CC(=O)NC[CH]1CN(C(=O)O1)c2ccc(N3CCN(CC3)C(=O)OCn4cc(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)OCn4cc(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)NC[C@H]1CN(C(=O)O1)c2ccc(N3CCN(CC3)C(=O)OCn4cc(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)OCn4cc(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/C50H54FN13O17/c1-26(65)52-19-29-24-64(50(79)81-29)28-11-12-36(33(51)17-28)61-13-15-62(16-14-61)49(78)80-25-63-23-27(59-60-63)18-54-47(76)35(58-46(75)32-7-4-10-39(68)43(32)72)21-55-48(77)34(57-45(74)31-6-3-9-38(67)42(31)71)20-53-40(69)22-56-44(73)30-5-2-8-37(66)41(30)70/h2-12,17,23,29,34-35,66-68,70-72H,13-16,18-22,24-25H2,1H3,(H,52,65)(H,53,69)(H,54,76)(H,55,77)(H,56,73)(H,57,74)(H,58,75)/t29-,34-,35-/m0/s1
InChIKeyInChI1.03 BNEIHKWYSZOFPI-LCFCVFAESA-N

Related Resource References

Resource NameReference
PubChem 156024959