lithium;(3S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-(trifluoromethoxy)phenyl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxohexanoic acid;methyl (3S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-(trifluoromethoxy)phenyl]phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;2,2,2-trifluoroacetaldehyde;hydroxide

C87H111F9LiN11O24 — CID 160622161

IUPAClithium;(3S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-(trifluoromethoxy)phenyl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxohexanoic acid;methyl (3S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-(trifluoromethoxy)phenyl]phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;2,2,2-trifluoroacetaldehyde;hydroxide
SMILESCOC(=O)C[C@H](CC(=O)CNC(=O)CCCN(C(=O)OC(C)(C)C)c1cc(C)ccn1)c1ccc(-c2ccc(OCCOCCOCCOCCOCCN=[N+]=[N-])cc2OC(F)(F)F)cc1.Cc1ccnc(CCCCC(=O)NCC(=O)C[C@@H](CC(=O)O)c2ccc(-c3ccc(OCCOCCOCCOCCOCCN=[N+]=[N-])cc3OC(F)(F)F)cc2)c1.O=CC(F)(F)F.[Li+].[OH-]
InChIInChI=1S/C45H59F3N6O12.C40H50F3N5O10.C2HF3O.Li.H2O/c1-32-14-15-50-40(27-32)54(43(58)66-44(2,3)4)17-6-7-41(56)51-31-36(55)28-35(29-42(57)59-5)33-8-10-34(11-9-33)38-13-12-37(30-39(38)65-45(46,47)48)64-26-25-63-24-23-62-22-21-61-20-19-60-18-16-52-53-49;1-29-12-13-45-33(24-29)4-2-3-5-38(50)46-28-34(49)25-32(26-39(51)52)30-6-8-31(9-7-30)36-11-10-35(27-37(36)58-40(41,42)43)57-23-22-56-21-20-55-19-18-54-17-16-53-15-14-47-48-44;3-2(4,5)1-6;;/h8-15,27,30,35H,6-7,16-26,28-29,31H2,1-5H3,(H,51,56);6-13,24,27,32H,2-5,14-23,25-26,28H2,1H3,(H,46,50)(H,51,52);1H;;1H2/q;;;+1;/p-1/t35-;32-;;;/m00.../s1
InChIKeyRGVNTAKIFKGAQM-PWCRMQHBSA-M
MW1872.82 g/mol
LogP11.99
Rot. Bonds60

About lithium;(3S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-(trifluoromethoxy)phenyl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxohexanoic acid;methyl (3S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-(trifluoromethoxy)phenyl]phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;2,2,2-trifluoroacetaldehyde;hydroxide

lithium;(3S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-(trifluoromethoxy)phenyl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxohexanoic acid;methyl (3S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-(trifluoromethoxy)phenyl]phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;2,2,2-trifluoroacetaldehyde;hydroxide (PubChem CID 160622161) has the molecular formula C87H111F9LiN11O24 and a molecular weight of 1872.82 g/mol. Its IUPAC name is lithium;(3S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-(trifluoromethoxy)phenyl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxohexanoic acid;methyl (3S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-(trifluoromethoxy)phenyl]phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;2,2,2-trifluoroacetaldehyde;hydroxide.

Molecular Properties

Compound Namelithium;(3S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-(trifluoromethoxy)phenyl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxohexanoic acid;methyl (3S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-(trifluoromethoxy)phenyl]phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;2,2,2-trifluoroacetaldehyde;hydroxide
PubChem CID160622161
Molecular FormulaC87H111F9LiN11O24
Molecular Weight1872.82 g/mol
Exact Mass1871.78
IUPAC Namelithium;(3S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-(trifluoromethoxy)phenyl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxohexanoic acid;methyl (3S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-(trifluoromethoxy)phenyl]phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;2,2,2-trifluoroacetaldehyde;hydroxide
SMILESCOC(=O)C[C@H](CC(=O)CNC(=O)CCCN(C(=O)OC(C)(C)C)c1cc(C)ccn1)c1ccc(-c2ccc(OCCOCCOCCOCCOCCN=[N+]=[N-])cc2OC(F)(F)F)cc1.Cc1ccnc(CCCCC(=O)NCC(=O)C[C@@H](CC(=O)O)c2ccc(-c3ccc(OCCOCCOCCOCCOCCN=[N+]=[N-])cc3OC(F)(F)F)cc2)c1.O=CC(F)(F)F.[Li+].[OH-]
InChIInChI=1S/C45H59F3N6O12.C40H50F3N5O10.C2HF3O.Li.H2O/c1-32-14-15-50-40(27-32)54(43(58)66-44(2,3)4)17-6-7-41(56)51-31-36(55)28-35(29-42(57)59-5)33-8-10-34(11-9-33)38-13-12-37(30-39(38)65-45(46,47)48)64-26-25-63-24-23-62-22-21-61-20-19-60-18-16-52-53-49;1-29-12-13-45-33(24-29)4-2-3-5-38(50)46-28-34(49)25-32(26-39(51)52)30-6-8-31(9-7-30)36-11-10-35(27-37(36)58-40(41,42)43)57-23-22-56-21-20-55-19-18-54-17-16-53-15-14-47-48-44;3-2(4,5)1-6;;/h8-15,27,30,35H,6-7,16-26,28-29,31H2,1-5H3,(H,51,56);6-13,24,27,32H,2-5,14-23,25-26,28H2,1H3,(H,46,50)(H,51,52);1H;;1H2/q;;;+1;/p-1/t35-;32-;;;/m00.../s1
InChIKeyRGVNTAKIFKGAQM-PWCRMQHBSA-M
XLogP11.99
TPSA466.61 Ų
H-Bond Donors3
H-Bond Acceptors27
Rotatable Bonds60
Heavy Atoms132
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001872.82
LogP ≤ 511.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze lithium;(3S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-(trifluoromethoxy)phenyl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxohexanoic acid;methyl (3S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-(trifluoromethoxy)phenyl]phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;2,2,2-trifluoroacetaldehyde;hydroxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium;(3S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-(trifluoromethoxy)phenyl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxohexanoic acid;methyl (3S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-(trifluoromethoxy)phenyl]phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;2,2,2-trifluoroacetaldehyde;hydroxide?
The IUPAC name of lithium;(3S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-(trifluoromethoxy)phenyl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxohexanoic acid;methyl (3S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-(trifluoromethoxy)phenyl]phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;2,2,2-trifluoroacetaldehyde;hydroxide (CID 160622161) is lithium;(3S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-(trifluoromethoxy)phenyl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxohexanoic acid;methyl (3S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-(trifluoromethoxy)phenyl]phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;2,2,2-trifluoroacetaldehyde;hydroxide.
What is the SMILES notation for lithium;(3S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-(trifluoromethoxy)phenyl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxohexanoic acid;methyl (3S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-(trifluoromethoxy)phenyl]phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;2,2,2-trifluoroacetaldehyde;hydroxide?
The canonical SMILES for lithium;(3S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-(trifluoromethoxy)phenyl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxohexanoic acid;methyl (3S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-(trifluoromethoxy)phenyl]phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;2,2,2-trifluoroacetaldehyde;hydroxide is COC(=O)C[C@H](CC(=O)CNC(=O)CCCN(C(=O)OC(C)(C)C)c1cc(C)ccn1)c1ccc(-c2ccc(OCCOCCOCCOCCOCCN=[N+]=[N-])cc2OC(F)(F)F)cc1.Cc1ccnc(CCCCC(=O)NCC(=O)C[C@@H](CC(=O)O)c2ccc(-c3ccc(OCCOCCOCCOCCOCCN=[N+]=[N-])cc3OC(F)(F)F)cc2)c1.O=CC(F)(F)F.[Li+].[OH-].
What is the InChIKey of lithium;(3S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-(trifluoromethoxy)phenyl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxohexanoic acid;methyl (3S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-(trifluoromethoxy)phenyl]phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;2,2,2-trifluoroacetaldehyde;hydroxide?
The InChIKey is RGVNTAKIFKGAQM-PWCRMQHBSA-M. The full InChI is InChI=1S/C45H59F3N6O12.C40H50F3N5O10.C2HF3O.Li.H2O/c1-32-14-15-50-40(27-32)54(43(58)66-44(2,3)4)17-6-7-41(56)51-31-36(55)28-35(29-42(57)59-5)33-8-10-34(11-9-33)38-13-12-37(30-39(38)65-45(46,47)48)64-26-25-63-24-23-62-22-21-61-20-19-60-18-16-52-53-49;1-29-12-13-45-33(24-29)4-2-3-5-38(50)46-28-34(49)25-32(26-39(51)52)30-6-8-31(9-7-30)36-11-10-35(27-37(36)58-40(41,42)43)57-23-22-56-21-20-55-19-18-54-17-16-53-15-14-47-48-44;3-2(4,5)1-6;;/h8-15,27,30,35H,6-7,16-26,28-29,31H2,1-5H3,(H,51,56);6-13,24,27,32H,2-5,14-23,25-26,28H2,1H3,(H,46,50)(H,51,52);1H;;1H2/q;;;+1;/p-1/t35-;32-;;;/m00.../s1.
What are the key properties of lithium;(3S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-(trifluoromethoxy)phenyl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxohexanoic acid;methyl (3S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-(trifluoromethoxy)phenyl]phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;2,2,2-trifluoroacetaldehyde;hydroxide?
lithium;(3S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-(trifluoromethoxy)phenyl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxohexanoic acid;methyl (3S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-(trifluoromethoxy)phenyl]phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;2,2,2-trifluoroacetaldehyde;hydroxide has a molecular weight of 1872.82 g/mol, XLogP of 11.99, 60 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;(3S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-(trifluoromethoxy)phenyl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxohexanoic acid;methyl (3S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-(trifluoromethoxy)phenyl]phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;2,2,2-trifluoroacetaldehyde;hydroxide is sourced from PubChem (CID 160622161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).