WTE

N-[(benzyloxy)carbonyl]-4-fluoro-L-phenylalanyl-N-[(2S,3Z)-1-[(2S)-oxolan-2-yl]-3-(2-oxooxolan-3-ylidene)propan-2-yl]-L-leucinamide

Created: 2023-10-12
Last modified:  2024-09-27

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Chemical Details

Formal Charge0
Atom Count87
Chiral Atom Count4
Bond Count90
Aromatic Bond Count12
2D diagram of WTE
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Chemical Component Summary

NameN-[(benzyloxy)carbonyl]-4-fluoro-L-phenylalanyl-N-[(2S,3Z)-1-[(2S)-oxolan-2-yl]-3-(2-oxooxolan-3-ylidene)propan-2-yl]-L-leucinamide
SynonymsGSK4365096A
Systematic Name (OpenEye OEToolkits)(phenylmethyl) ~{N}-[(2~{S})-3-(4-fluorophenyl)-1-[[(2~{S})-4-methyl-1-oxidanylidene-1-[[(1~{Z},2~{S})-1-(2-oxidanylideneoxolan-3-ylidene)-3-[(2~{S})-oxolan-2-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxidanylidene-propan-2-yl]carbamate
FormulaC34 H42 F N3 O7
Molecular Weight623.712
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01Fc1ccc(cc1)CC(NC(=O)OCc1ccccc1)C(=O)NC(CC(C)C)C(=O)NC(CC1CCCO1)\C=C1\CCOC1=O
SMILESCACTVS3.385CC(C)C[CH](NC(=O)[CH](Cc1ccc(F)cc1)NC(=O)OCc2ccccc2)C(=O)N[CH](C[CH]3CCCO3)C=C4CCOC4=O
SMILESOpenEye OEToolkits2.0.7CC(C)CC(C(=O)NC(CC1CCCO1)C=C2CCOC2=O)NC(=O)C(Cc3ccc(cc3)F)NC(=O)OCc4ccccc4
Canonical SMILESCACTVS3.385 CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)OCc2ccccc2)C(=O)N[C@@H](C[C@@H]3CCCO3)/C=C4/CCOC4=O
Canonical SMILESOpenEye OEToolkits2.0.7 CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCCO1)/C=C\2/CCOC2=O)NC(=O)[C@H](Cc3ccc(cc3)F)NC(=O)OCc4ccccc4
InChIInChI1.06 InChI=1S/C34H42FN3O7/c1-22(2)17-29(31(39)36-27(20-28-9-6-15-43-28)19-25-14-16-44-33(25)41)37-32(40)30(18-23-10-12-26(35)13-11-23)38-34(42)45-21-24-7-4-3-5-8-24/h3-5,7-8,10-13,19,22,27-30H,6,9,14-18,20-21H2,1-2H3,(H,36,39)(H,37,40)(H,38,42)/b25-19-/t27-,28+,29+,30+/m1/s1
InChIKeyInChI1.06 MSFOIQNYTTYSCY-JIXKKDCZSA-N