lithium;(3S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-5-[(2R)-1-[4-[(4-methyl-2-pyridinyl)amino]butanoyl]pyrrolidin-2-yl]-5-oxopentanoic acid;methyl (3S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-5-[(2R)-1-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoyl]pyrrolidin-2-yl]-5-oxopentanoate;2,2,2-trifluoroacetaldehyde;hydroxide

C98H124F3LiN12O22 — CID 159555330

About lithium;(3S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-5-[(2R)-1-[4-[(4-methyl-2-pyridinyl)amino]butanoyl]pyrrolidin-2-yl]-5-oxopentanoic acid;methyl (3S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-5-[(2R)-1-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoyl]pyrrolidin-2-yl]-5-oxopentanoate;2,2,2-trifluoroacetaldehyde;hydroxide

lithium;(3S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-5-[(2R)-1-[4-[(4-methyl-2-pyridinyl)amino]butanoyl]pyrrolidin-2-yl]-5-oxopentanoic acid;methyl (3S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-5-[(2R)-1-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoyl]pyrrolidin-2-yl]-5-oxopentanoate;2,2,2-trifluoroacetaldehyde;hydroxide (PubChem CID 159555330) has the molecular formula C98H124F3LiN12O22 and a molecular weight of 1886.07 g/mol. Its IUPAC name is lithium;(3S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-5-[(2R)-1-[4-[(4-methyl-2-pyridinyl)amino]butanoyl]pyrrolidin-2-yl]-5-oxopentanoic acid;methyl (3S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-5-[(2R)-1-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoyl]pyrrolidin-2-yl]-5-oxopentanoate;2,2,2-trifluoroacetaldehyde;hydroxide.

Molecular Properties

• Compound Name: lithium;(3S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-5-[(2R)-1-[4-[(4-methyl-2-pyridinyl)amino]butanoyl]pyrrolidin-2-yl]-5-oxopentanoic acid;methyl (3S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-5-[(2R)-1-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoyl]pyrrolidin-2-yl]-5-oxopentanoate;2,2,2-trifluoroacetaldehyde;hydroxide
• PubChem CID: 159555330
• Molecular Formula: C98H124F3LiN12O22
• Molecular Weight: 1886.07 g/mol
• Exact Mass: 1884.91
• IUPAC Name: lithium;(3S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-5-[(2R)-1-[4-[(4-methyl-2-pyridinyl)amino]butanoyl]pyrrolidin-2-yl]-5-oxopentanoic acid;methyl (3S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-5-[(2R)-1-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoyl]pyrrolidin-2-yl]-5-oxopentanoate;2,2,2-trifluoroacetaldehyde;hydroxide
• SMILES: COC(=O)C[C@H](CC(=O)[C@H]1CCCN1C(=O)CCCN(C(=O)OC(C)(C)C)c1cc(C)ccn1)c1ccc(-c2ccc(OCCOCCOCCOCCOCCN=[N+]=[N-])c3ccccc23)cc1.Cc1ccnc(NCCCC(=O)N2CCC[C@@H]2C(=O)C[C@@H](CC(=O)O)c2ccc(-c3ccc(OCCOCCOCCOCCOCCN=[N+]=[N-])c4ccccc34)cc2)c1.O=CC(F)(F)F.[Li+].[OH-]
• InChI: InChI=1S/C51H66N6O11.C45H56N6O9.C2HF3O.Li.H2O/c1-37-20-21-53-47(34-37)57(50(61)68-51(2,3)4)24-9-13-48(59)56-23-8-12-44(56)45(58)35-40(36-49(60)62-5)38-14-16-39(17-15-38)41-18-19-46(43-11-7-6-10-42(41)43)67-33-32-66-31-30-65-29-28-64-27-26-63-25-22-54-55-52;1-33-16-18-48-43(30-33)47-17-4-9-44(53)51-20-5-8-40(51)41(52)31-36(32-45(54)55)34-10-12-35(13-11-34)37-14-15-42(39-7-3-2-6-38(37)39)60-29-28-59-27-26-58-25-24-57-23-22-56-21-19-49-50-46;3-2(4,5)1-6;;/h6-7,10-11,14-21,34,40,44H,8-9,12-13,22-33,35-36H2,1-5H3;2-3,6-7,10-16,18,30,36,40H,4-5,8-9,17,19-29,31-32H2,1H3,(H,47,48)(H,54,55);1H;;1H2/q;;;+1;/p-1/t40-,44+;36-,40+;;;/m00.../s1
• InChIKey: MFXLCTRLPITXIR-YERDMIJWSA-M
• XLogP: 13.73
• TPSA: 442.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 26
• Rotatable Bonds: 56
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1886.07
LogP ≤ 5	13.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	26

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-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-5-[(2R)-1-[4-[(4-methyl-2-pyridinyl)amino]butanoyl]pyrrolidin-2-yl]-5-oxopentanoic acid;methyl (3S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-5-[(2R)-1-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoyl]pyrrolidin-2-yl]-5-oxopentanoate;2,2,2-trifluoroacetaldehyde;hydroxide?

The IUPAC name of lithium;(3S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-5-[(2R)-1-[4-[(4-methyl-2-pyridinyl)amino]butanoyl]pyrrolidin-2-yl]-5-oxopentanoic acid;methyl (3S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-5-[(2R)-1-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoyl]pyrrolidin-2-yl]-5-oxopentanoate;2,2,2-trifluoroacetaldehyde;hydroxide (CID 159555330) is lithium;(3S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-5-[(2R)-1-[4-[(4-methyl-2-pyridinyl)amino]butanoyl]pyrrolidin-2-yl]-5-oxopentanoic acid;methyl (3S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-5-[(2R)-1-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoyl]pyrrolidin-2-yl]-5-oxopentanoate;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]naphthalen-1-yl]phenyl]-5-[(2R)-1-[4-[(4-methyl-2-pyridinyl)amino]butanoyl]pyrrolidin-2-yl]-5-oxopentanoic acid;methyl (3S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-5-[(2R)-1-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoyl]pyrrolidin-2-yl]-5-oxopentanoate;2,2,2-trifluoroacetaldehyde;hydroxide?

The canonical SMILES for lithium;(3S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-5-[(2R)-1-[4-[(4-methyl-2-pyridinyl)amino]butanoyl]pyrrolidin-2-yl]-5-oxopentanoic acid;methyl (3S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-5-[(2R)-1-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoyl]pyrrolidin-2-yl]-5-oxopentanoate;2,2,2-trifluoroacetaldehyde;hydroxide is COC(=O)C[C@H](CC(=O)[C@H]1CCCN1C(=O)CCCN(C(=O)OC(C)(C)C)c1cc(C)ccn1)c1ccc(-c2ccc(OCCOCCOCCOCCOCCN=[N+]=[N-])c3ccccc23)cc1.Cc1ccnc(NCCCC(=O)N2CCC[C@@H]2C(=O)C[C@@H](CC(=O)O)c2ccc(-c3ccc(OCCOCCOCCOCCOCCN=[N+]=[N-])c4ccccc34)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]naphthalen-1-yl]phenyl]-5-[(2R)-1-[4-[(4-methyl-2-pyridinyl)amino]butanoyl]pyrrolidin-2-yl]-5-oxopentanoic acid;methyl (3S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-5-[(2R)-1-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoyl]pyrrolidin-2-yl]-5-oxopentanoate;2,2,2-trifluoroacetaldehyde;hydroxide?

The InChIKey is MFXLCTRLPITXIR-YERDMIJWSA-M. The full InChI is InChI=1S/C51H66N6O11.C45H56N6O9.C2HF3O.Li.H2O/c1-37-20-21-53-47(34-37)57(50(61)68-51(2,3)4)24-9-13-48(59)56-23-8-12-44(56)45(58)35-40(36-49(60)62-5)38-14-16-39(17-15-38)41-18-19-46(43-11-7-6-10-42(41)43)67-33-32-66-31-30-65-29-28-64-27-26-63-25-22-54-55-52;1-33-16-18-48-43(30-33)47-17-4-9-44(53)51-20-5-8-40(51)41(52)31-36(32-45(54)55)34-10-12-35(13-11-34)37-14-15-42(39-7-3-2-6-38(37)39)60-29-28-59-27-26-58-25-24-57-23-22-56-21-19-49-50-46;3-2(4,5)1-6;;/h6-7,10-11,14-21,34,40,44H,8-9,12-13,22-33,35-36H2,1-5H3;2-3,6-7,10-16,18,30,36,40H,4-5,8-9,17,19-29,31-32H2,1H3,(H,47,48)(H,54,55);1H;;1H2/q;;;+1;/p-1/t40-,44+;36-,40+;;;/m00.../s1.

What are the key properties of lithium;(3S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-5-[(2R)-1-[4-[(4-methyl-2-pyridinyl)amino]butanoyl]pyrrolidin-2-yl]-5-oxopentanoic acid;methyl (3S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-5-[(2R)-1-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoyl]pyrrolidin-2-yl]-5-oxopentanoate;2,2,2-trifluoroacetaldehyde;hydroxide?

lithium;(3S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-5-[(2R)-1-[4-[(4-methyl-2-pyridinyl)amino]butanoyl]pyrrolidin-2-yl]-5-oxopentanoic acid;methyl (3S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-5-[(2R)-1-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoyl]pyrrolidin-2-yl]-5-oxopentanoate;2,2,2-trifluoroacetaldehyde;hydroxide has a molecular weight of 1886.07 g/mol, XLogP of 13.73, 56 rotatable bonds, 2 hydrogen bond donors, and 26 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]naphthalen-1-yl]phenyl]-5-[(2R)-1-[4-[(4-methyl-2-pyridinyl)amino]butanoyl]pyrrolidin-2-yl]-5-oxopentanoic acid;methyl (3S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-5-[(2R)-1-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoyl]pyrrolidin-2-yl]-5-oxopentanoate;2,2,2-trifluoroacetaldehyde;hydroxide is sourced from PubChem (CID 159555330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).