YDL

N-(methoxycarbonyl)-3-methyl-L-valyl-(4R)-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-(trifluoromethyl)-L-prolinamide

Created:2023-12-01
Last modified:  2024-09-27

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Chemical Details

Formal Charge0
Atom Count66
Chiral Atom Count5
Bond Count67
Aromatic Bond Count0
2D diagram of YDL
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Chemical Component Summary

NameN-(methoxycarbonyl)-3-methyl-L-valyl-(4R)-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-(trifluoromethyl)-L-prolinamide
SynonymsN-(methoxycarbonyl)-3-methyl-L-valyl-(4R)-N-{(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl}-4-(trifluoromethyl)-L-prolinamide, bound form; Ibuzatrelvir, bound form
Systematic Name (OpenEye OEToolkits)methyl ~{N}-[(2~{S})-1-[(2~{S},4~{R})-2-[[(2~{S})-1-azanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]carbamate
FormulaC21 H32 F3 N5 O5
Molecular Weight491.504
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01FC(F)(F)C1CC(C(=O)NC(C=N)CC2CCNC2=O)N(C1)C(=O)C(NC(=O)OC)C(C)(C)C
SMILESCACTVS3.385COC(=O)N[CH](C(=O)N1C[CH](C[CH]1C(=O)N[CH](C[CH]2CCNC2=O)C=N)C(F)(F)F)C(C)(C)C
SMILESOpenEye OEToolkits2.0.7CC(C)(C)C(C(=O)N1CC(CC1C(=O)NC(CC2CCNC2=O)C=N)C(F)(F)F)NC(=O)OC
Canonical SMILESCACTVS3.385 COC(=O)N[C@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@H](C[C@@H]2CCNC2=O)C=N)C(F)(F)F)C(C)(C)C
Canonical SMILESOpenEye OEToolkits2.0.7 CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@H](C[C@@H]2CCNC2=O)C=N)C(F)(F)F)NC(=O)OC
InChIInChI1.06 InChI=1S/C21H32F3N5O5/c1-20(2,3)15(28-19(33)34-4)18(32)29-10-12(21(22,23)24)8-14(29)17(31)27-13(9-25)7-11-5-6-26-16(11)30/h9,11-15,25H,5-8,10H2,1-4H3,(H,26,30)(H,27,31)(H,28,33)/t11-,12+,13-,14-,15+/m0/s1
InChIKeyInChI1.06 DTVPKRIYQXLPLE-AIEDFZFUSA-N