lithium;(3S)-3-[4-[5-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxohexanoic acid;methyl (3S)-3-[4-[5-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;2,2,2-trifluoroacetaldehyde;hydroxide

C93H117F3LiN11O22 — CID 161043361

About lithium;(3S)-3-[4-[5-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxohexanoic acid;methyl (3S)-3-[4-[5-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]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-[5-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxohexanoic acid;methyl (3S)-3-[4-[5-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;2,2,2-trifluoroacetaldehyde;hydroxide (PubChem CID 161043361) has the molecular formula C93H117F3LiN11O22 and a molecular weight of 1804.95 g/mol. Its IUPAC name is lithium;(3S)-3-[4-[5-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxohexanoic acid;methyl (3S)-3-[4-[5-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;2,2,2-trifluoroacetaldehyde;hydroxide.

Molecular Properties

• Compound Name: lithium;(3S)-3-[4-[5-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxohexanoic acid;methyl (3S)-3-[4-[5-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;2,2,2-trifluoroacetaldehyde;hydroxide
• PubChem CID: 161043361
• Molecular Formula: C93H117F3LiN11O22
• Molecular Weight: 1804.95 g/mol
• Exact Mass: 1803.85
• IUPAC Name: lithium;(3S)-3-[4-[5-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxohexanoic acid;methyl (3S)-3-[4-[5-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;2,2,2-trifluoroacetaldehyde;hydroxide
• SMILES: COC(=O)C[C@H](CC(=O)CNC(=O)CCCN(C(=O)OC(C)(C)C)c1cc(C)ccn1)c1ccc(-c2cccc3c(OCCOCCOCCOCCOCCN=[N+]=[N-])cccc23)cc1.Cc1ccnc(CCCCC(=O)NCC(=O)C[C@@H](CC(=O)O)c2ccc(-c3cccc4c(OCCOCCOCCOCCOCCN=[N+]=[N-])cccc34)cc2)c1.O=CC(F)(F)F.[Li+].[OH-]
• InChI: InChI=1S/C48H62N6O11.C43H53N5O9.C2HF3O.Li.H2O/c1-35-18-19-50-44(31-35)54(47(58)65-48(2,3)4)21-8-13-45(56)51-34-39(55)32-38(33-46(57)59-5)36-14-16-37(17-15-36)40-9-6-11-42-41(40)10-7-12-43(42)64-30-29-63-28-27-62-26-25-61-24-23-60-22-20-52-53-49;1-32-16-17-45-36(28-32)6-2-3-11-42(50)46-31-37(49)29-35(30-43(51)52)33-12-14-34(15-13-33)38-7-4-9-40-39(38)8-5-10-41(40)57-27-26-56-25-24-55-23-22-54-21-20-53-19-18-47-48-44;3-2(4,5)1-6;;/h6-7,9-12,14-19,31,38H,8,13,20-30,32-34H2,1-5H3,(H,51,56);4-5,7-10,12-17,28,35H,2-3,6,11,18-27,29-31H2,1H3,(H,46,50)(H,51,52);1H;;1H2/q;;;+1;/p-1/t38-;35-;;;/m00.../s1
• InChIKey: UBEACELUNRJLQO-KTBAJUDASA-M
• XLogP: 12.50
• TPSA: 448.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 25
• Rotatable Bonds: 58
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1804.95
LogP ≤ 5	12.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	25

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'}

Frequently Asked Questions

What is the IUPAC name of lithium;(3S)-3-[4-[5-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxohexanoic acid;methyl (3S)-3-[4-[5-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]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-[5-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxohexanoic acid;methyl (3S)-3-[4-[5-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;2,2,2-trifluoroacetaldehyde;hydroxide (CID 161043361) is lithium;(3S)-3-[4-[5-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxohexanoic acid;methyl (3S)-3-[4-[5-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]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-[5-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxohexanoic acid;methyl (3S)-3-[4-[5-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]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-[5-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxohexanoic acid;methyl (3S)-3-[4-[5-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]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(-c2cccc3c(OCCOCCOCCOCCOCCN=[N+]=[N-])cccc23)cc1.Cc1ccnc(CCCCC(=O)NCC(=O)C[C@@H](CC(=O)O)c2ccc(-c3cccc4c(OCCOCCOCCOCCOCCN=[N+]=[N-])cccc34)cc2)c1.O=CC(F)(F)F.[Li+].[OH-].

What is the InChIKey of lithium;(3S)-3-[4-[5-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxohexanoic acid;methyl (3S)-3-[4-[5-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;2,2,2-trifluoroacetaldehyde;hydroxide?

The InChIKey is UBEACELUNRJLQO-KTBAJUDASA-M. The full InChI is InChI=1S/C48H62N6O11.C43H53N5O9.C2HF3O.Li.H2O/c1-35-18-19-50-44(31-35)54(47(58)65-48(2,3)4)21-8-13-45(56)51-34-39(55)32-38(33-46(57)59-5)36-14-16-37(17-15-36)40-9-6-11-42-41(40)10-7-12-43(42)64-30-29-63-28-27-62-26-25-61-24-23-60-22-20-52-53-49;1-32-16-17-45-36(28-32)6-2-3-11-42(50)46-31-37(49)29-35(30-43(51)52)33-12-14-34(15-13-33)38-7-4-9-40-39(38)8-5-10-41(40)57-27-26-56-25-24-55-23-22-54-21-20-53-19-18-47-48-44;3-2(4,5)1-6;;/h6-7,9-12,14-19,31,38H,8,13,20-30,32-34H2,1-5H3,(H,51,56);4-5,7-10,12-17,28,35H,2-3,6,11,18-27,29-31H2,1H3,(H,46,50)(H,51,52);1H;;1H2/q;;;+1;/p-1/t38-;35-;;;/m00.../s1.

What are the key properties of lithium;(3S)-3-[4-[5-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxohexanoic acid;methyl (3S)-3-[4-[5-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]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-[5-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxohexanoic acid;methyl (3S)-3-[4-[5-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]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 1804.95 g/mol, XLogP of 12.50, 58 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;(3S)-3-[4-[5-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxohexanoic acid;methyl (3S)-3-[4-[5-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]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 161043361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).