lithium;tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[2-(4-fluorophenyl)ethyl-[1-(4-fluorophenyl)imidazole-4-carbonyl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;N-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidin-2-yl]methyl]-1-(4-fluorophenyl)-N-[2-(4-fluorophenyl)ethyl]imidazole-4-carboxamide;[1-(4-fluorophenyl)imidazol-4-yl]methanone;hydroxide

C86H104F5LiN13O10- — CID 159740859

IUPAClithium;tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[2-(4-fluorophenyl)ethyl-[1-(4-fluorophenyl)imidazole-4-carbonyl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;N-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidin-2-yl]methyl]-1-(4-fluorophenyl)-N-[2-(4-fluorophenyl)ethyl]imidazole-4-carboxamide;[1-(4-fluorophenyl)imidazol-4-yl]methanone;hydroxide
SMILESCC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccc(F)cc1)C(=O)c1cn(-c2ccc(F)cc2)cn1)C1CCCCC1.C[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccc(F)cc1)C(=O)c1cn(-c2ccc(F)cc2)cn1)C1CCCCC1)N(C)C(=O)OC(C)(C)C.O=[C-]c1cn(-c2ccc(F)cc2)cn1.[Li+].[OH-]
InChIInChI=1S/C40H52F2N6O5.C36H45F2N5O3.C10H6FN2O.Li.H2O/c1-27(45(5)39(52)53-40(2,3)4)36(49)44-35(29-10-7-6-8-11-29)38(51)48-22-9-12-33(48)24-46(23-21-28-13-15-30(41)16-14-28)37(50)34-25-47(26-43-34)32-19-17-31(42)18-20-32;1-3-25(2)34(44)40-33(27-8-5-4-6-9-27)36(46)43-20-7-10-31(43)22-41(21-19-26-11-13-28(37)14-12-26)35(45)32-23-42(24-39-32)30-17-15-29(38)16-18-30;11-8-1-3-10(4-2-8)13-5-9(6-14)12-7-13;;/h13-20,25-27,29,33,35H,6-12,21-24H2,1-5H3,(H,44,49);11-18,23-25,27,31,33H,3-10,19-22H2,1-2H3,(H,40,44);1-5,7H;;1H2/q;;-1;+1;/p-1/t27-,33-,35-;25-,31+,33+;;;/m01.../s1
InChIKeyCSTFRSIOVCGKHA-CNXLEGEKSA-M
MW1581.79 g/mol
LogP10.38
Rot. Bonds26

About lithium;tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[2-(4-fluorophenyl)ethyl-[1-(4-fluorophenyl)imidazole-4-carbonyl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;N-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidin-2-yl]methyl]-1-(4-fluorophenyl)-N-[2-(4-fluorophenyl)ethyl]imidazole-4-carboxamide;[1-(4-fluorophenyl)imidazol-4-yl]methanone;hydroxide

lithium;tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[2-(4-fluorophenyl)ethyl-[1-(4-fluorophenyl)imidazole-4-carbonyl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;N-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidin-2-yl]methyl]-1-(4-fluorophenyl)-N-[2-(4-fluorophenyl)ethyl]imidazole-4-carboxamide;[1-(4-fluorophenyl)imidazol-4-yl]methanone;hydroxide (PubChem CID 159740859) has the molecular formula C86H104F5LiN13O10- and a molecular weight of 1581.79 g/mol. Its IUPAC name is lithium;tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[2-(4-fluorophenyl)ethyl-[1-(4-fluorophenyl)imidazole-4-carbonyl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;N-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidin-2-yl]methyl]-1-(4-fluorophenyl)-N-[2-(4-fluorophenyl)ethyl]imidazole-4-carboxamide;[1-(4-fluorophenyl)imidazol-4-yl]methanone;hydroxide.

Molecular Properties

Compound Namelithium;tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[2-(4-fluorophenyl)ethyl-[1-(4-fluorophenyl)imidazole-4-carbonyl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;N-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidin-2-yl]methyl]-1-(4-fluorophenyl)-N-[2-(4-fluorophenyl)ethyl]imidazole-4-carboxamide;[1-(4-fluorophenyl)imidazol-4-yl]methanone;hydroxide
PubChem CID159740859
Molecular FormulaC86H104F5LiN13O10-
Molecular Weight1581.79 g/mol
Exact Mass1580.81
IUPAC Namelithium;tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[2-(4-fluorophenyl)ethyl-[1-(4-fluorophenyl)imidazole-4-carbonyl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;N-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidin-2-yl]methyl]-1-(4-fluorophenyl)-N-[2-(4-fluorophenyl)ethyl]imidazole-4-carboxamide;[1-(4-fluorophenyl)imidazol-4-yl]methanone;hydroxide
SMILESCC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccc(F)cc1)C(=O)c1cn(-c2ccc(F)cc2)cn1)C1CCCCC1.C[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccc(F)cc1)C(=O)c1cn(-c2ccc(F)cc2)cn1)C1CCCCC1)N(C)C(=O)OC(C)(C)C.O=[C-]c1cn(-c2ccc(F)cc2)cn1.[Li+].[OH-]
InChIInChI=1S/C40H52F2N6O5.C36H45F2N5O3.C10H6FN2O.Li.H2O/c1-27(45(5)39(52)53-40(2,3)4)36(49)44-35(29-10-7-6-8-11-29)38(51)48-22-9-12-33(48)24-46(23-21-28-13-15-30(41)16-14-28)37(50)34-25-47(26-43-34)32-19-17-31(42)18-20-32;1-3-25(2)34(44)40-33(27-8-5-4-6-9-27)36(46)43-20-7-10-31(43)22-41(21-19-26-11-13-28(37)14-12-26)35(45)32-23-42(24-39-32)30-17-15-29(38)16-18-30;11-8-1-3-10(4-2-8)13-5-9(6-14)12-7-13;;/h13-20,25-27,29,33,35H,6-12,21-24H2,1-5H3,(H,44,49);11-18,23-25,27,31,33H,3-10,19-22H2,1-2H3,(H,40,44);1-5,7H;;1H2/q;;-1;+1;/p-1/t27-,33-,35-;25-,31+,33+;;;/m01.../s1
InChIKeyCSTFRSIOVCGKHA-CNXLEGEKSA-M
XLogP10.38
TPSA269.51 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds26
Heavy Atoms115
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001581.79
LogP ≤ 510.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze lithium;tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[2-(4-fluorophenyl)ethyl-[1-(4-fluorophenyl)imidazole-4-carbonyl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;N-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidin-2-yl]methyl]-1-(4-fluorophenyl)-N-[2-(4-fluorophenyl)ethyl]imidazole-4-carboxamide;[1-(4-fluorophenyl)imidazol-4-yl]methanone;hydroxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium;tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[2-(4-fluorophenyl)ethyl-[1-(4-fluorophenyl)imidazole-4-carbonyl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;N-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidin-2-yl]methyl]-1-(4-fluorophenyl)-N-[2-(4-fluorophenyl)ethyl]imidazole-4-carboxamide;[1-(4-fluorophenyl)imidazol-4-yl]methanone;hydroxide?
The IUPAC name of lithium;tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[2-(4-fluorophenyl)ethyl-[1-(4-fluorophenyl)imidazole-4-carbonyl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;N-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidin-2-yl]methyl]-1-(4-fluorophenyl)-N-[2-(4-fluorophenyl)ethyl]imidazole-4-carboxamide;[1-(4-fluorophenyl)imidazol-4-yl]methanone;hydroxide (CID 159740859) is lithium;tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[2-(4-fluorophenyl)ethyl-[1-(4-fluorophenyl)imidazole-4-carbonyl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;N-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidin-2-yl]methyl]-1-(4-fluorophenyl)-N-[2-(4-fluorophenyl)ethyl]imidazole-4-carboxamide;[1-(4-fluorophenyl)imidazol-4-yl]methanone;hydroxide.
What is the SMILES notation for lithium;tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[2-(4-fluorophenyl)ethyl-[1-(4-fluorophenyl)imidazole-4-carbonyl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;N-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidin-2-yl]methyl]-1-(4-fluorophenyl)-N-[2-(4-fluorophenyl)ethyl]imidazole-4-carboxamide;[1-(4-fluorophenyl)imidazol-4-yl]methanone;hydroxide?
The canonical SMILES for lithium;tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[2-(4-fluorophenyl)ethyl-[1-(4-fluorophenyl)imidazole-4-carbonyl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;N-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidin-2-yl]methyl]-1-(4-fluorophenyl)-N-[2-(4-fluorophenyl)ethyl]imidazole-4-carboxamide;[1-(4-fluorophenyl)imidazol-4-yl]methanone;hydroxide is CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccc(F)cc1)C(=O)c1cn(-c2ccc(F)cc2)cn1)C1CCCCC1.C[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccc(F)cc1)C(=O)c1cn(-c2ccc(F)cc2)cn1)C1CCCCC1)N(C)C(=O)OC(C)(C)C.O=[C-]c1cn(-c2ccc(F)cc2)cn1.[Li+].[OH-].
What is the InChIKey of lithium;tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[2-(4-fluorophenyl)ethyl-[1-(4-fluorophenyl)imidazole-4-carbonyl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;N-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidin-2-yl]methyl]-1-(4-fluorophenyl)-N-[2-(4-fluorophenyl)ethyl]imidazole-4-carboxamide;[1-(4-fluorophenyl)imidazol-4-yl]methanone;hydroxide?
The InChIKey is CSTFRSIOVCGKHA-CNXLEGEKSA-M. The full InChI is InChI=1S/C40H52F2N6O5.C36H45F2N5O3.C10H6FN2O.Li.H2O/c1-27(45(5)39(52)53-40(2,3)4)36(49)44-35(29-10-7-6-8-11-29)38(51)48-22-9-12-33(48)24-46(23-21-28-13-15-30(41)16-14-28)37(50)34-25-47(26-43-34)32-19-17-31(42)18-20-32;1-3-25(2)34(44)40-33(27-8-5-4-6-9-27)36(46)43-20-7-10-31(43)22-41(21-19-26-11-13-28(37)14-12-26)35(45)32-23-42(24-39-32)30-17-15-29(38)16-18-30;11-8-1-3-10(4-2-8)13-5-9(6-14)12-7-13;;/h13-20,25-27,29,33,35H,6-12,21-24H2,1-5H3,(H,44,49);11-18,23-25,27,31,33H,3-10,19-22H2,1-2H3,(H,40,44);1-5,7H;;1H2/q;;-1;+1;/p-1/t27-,33-,35-;25-,31+,33+;;;/m01.../s1.
What are the key properties of lithium;tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[2-(4-fluorophenyl)ethyl-[1-(4-fluorophenyl)imidazole-4-carbonyl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;N-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidin-2-yl]methyl]-1-(4-fluorophenyl)-N-[2-(4-fluorophenyl)ethyl]imidazole-4-carboxamide;[1-(4-fluorophenyl)imidazol-4-yl]methanone;hydroxide?
lithium;tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[2-(4-fluorophenyl)ethyl-[1-(4-fluorophenyl)imidazole-4-carbonyl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;N-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidin-2-yl]methyl]-1-(4-fluorophenyl)-N-[2-(4-fluorophenyl)ethyl]imidazole-4-carboxamide;[1-(4-fluorophenyl)imidazol-4-yl]methanone;hydroxide has a molecular weight of 1581.79 g/mol, XLogP of 10.38, 26 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[2-(4-fluorophenyl)ethyl-[1-(4-fluorophenyl)imidazole-4-carbonyl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;N-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidin-2-yl]methyl]-1-(4-fluorophenyl)-N-[2-(4-fluorophenyl)ethyl]imidazole-4-carboxamide;[1-(4-fluorophenyl)imidazol-4-yl]methanone;hydroxide is sourced from PubChem (CID 159740859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).