lithium;(3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-8-methyl-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxononanoic acid;methyl (3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-8-methyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxononanoate;2,2,2-trifluoroacetaldehyde;hydroxide

C101H133F3LiN11O22 — CID 159732294

About lithium;(3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-8-methyl-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxononanoic acid;methyl (3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-8-methyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxononanoate;2,2,2-trifluoroacetaldehyde;hydroxide

lithium;(3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-8-methyl-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxononanoic acid;methyl (3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-8-methyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxononanoate;2,2,2-trifluoroacetaldehyde;hydroxide (PubChem CID 159732294) has the molecular formula C101H133F3LiN11O22 and a molecular weight of 1917.16 g/mol. Its IUPAC name is lithium;(3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-8-methyl-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxononanoic acid;methyl (3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-8-methyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxononanoate;2,2,2-trifluoroacetaldehyde;hydroxide.

Molecular Properties

• Compound Name: lithium;(3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-8-methyl-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxononanoic acid;methyl (3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-8-methyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxononanoate;2,2,2-trifluoroacetaldehyde;hydroxide
• PubChem CID: 159732294
• Molecular Formula: C101H133F3LiN11O22
• Molecular Weight: 1917.16 g/mol
• Exact Mass: 1915.97
• IUPAC Name: lithium;(3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-8-methyl-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxononanoic acid;methyl (3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-8-methyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxononanoate;2,2,2-trifluoroacetaldehyde;hydroxide
• SMILES: COC(=O)C[C@H](CC(=O)[C@H](CC(C)C)NC(=O)CCCN(C(=O)OC(C)(C)C)c1cc(C)ccn1)c1ccc(-c2ccc(OCCOCCOCCOCCOCCN=[N+]=[N-])c3ccccc23)cc1.Cc1ccnc(CCCCC(=O)N[C@@H](CC(C)C)C(=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/C52H70N6O11.C47H61N5O9.C2HF3O.Li.H2O/c1-37(2)33-45(56-49(60)13-10-23-58(51(62)69-52(4,5)6)48-34-38(3)20-21-54-48)46(59)35-41(36-50(61)63-7)39-14-16-40(17-15-39)42-18-19-47(44-12-9-8-11-43(42)44)68-32-31-67-30-29-66-28-27-65-26-25-64-24-22-55-57-53;1-34(2)30-43(51-46(54)11-7-4-8-39-31-35(3)18-19-49-39)44(53)32-38(33-47(55)56)36-12-14-37(15-13-36)40-16-17-45(42-10-6-5-9-41(40)42)61-29-28-60-27-26-59-25-24-58-23-22-57-21-20-50-52-48;3-2(4,5)1-6;;/h8-9,11-12,14-21,34,37,41,45H,10,13,22-33,35-36H2,1-7H3,(H,56,60);5-6,9-10,12-19,31,34,38,43H,4,7-8,11,20-30,32-33H2,1-3H3,(H,51,54)(H,55,56);1H;;1H2/q;;;+1;/p-1/t41-,45-;38-,43-;;;/m00.../s1
• InChIKey: NBJLPZXVCOWSLI-IQHKJAQMSA-M
• XLogP: 15.33
• TPSA: 448.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 25
• Rotatable Bonds: 62
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1917.16
LogP ≤ 5	15.33
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,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-8-methyl-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxononanoic acid;methyl (3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-8-methyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxononanoate;2,2,2-trifluoroacetaldehyde;hydroxide?

The IUPAC name of lithium;(3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-8-methyl-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxononanoic acid;methyl (3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-8-methyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxononanoate;2,2,2-trifluoroacetaldehyde;hydroxide (CID 159732294) is lithium;(3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-8-methyl-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxononanoic acid;methyl (3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-8-methyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxononanoate;2,2,2-trifluoroacetaldehyde;hydroxide.

What is the SMILES notation for lithium;(3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-8-methyl-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxononanoic acid;methyl (3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-8-methyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxononanoate;2,2,2-trifluoroacetaldehyde;hydroxide?

The canonical SMILES for lithium;(3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-8-methyl-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxononanoic acid;methyl (3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-8-methyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxononanoate;2,2,2-trifluoroacetaldehyde;hydroxide is COC(=O)C[C@H](CC(=O)[C@H](CC(C)C)NC(=O)CCCN(C(=O)OC(C)(C)C)c1cc(C)ccn1)c1ccc(-c2ccc(OCCOCCOCCOCCOCCN=[N+]=[N-])c3ccccc23)cc1.Cc1ccnc(CCCCC(=O)N[C@@H](CC(C)C)C(=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,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-8-methyl-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxononanoic acid;methyl (3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-8-methyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxononanoate;2,2,2-trifluoroacetaldehyde;hydroxide?

The InChIKey is NBJLPZXVCOWSLI-IQHKJAQMSA-M. The full InChI is InChI=1S/C52H70N6O11.C47H61N5O9.C2HF3O.Li.H2O/c1-37(2)33-45(56-49(60)13-10-23-58(51(62)69-52(4,5)6)48-34-38(3)20-21-54-48)46(59)35-41(36-50(61)63-7)39-14-16-40(17-15-39)42-18-19-47(44-12-9-8-11-43(42)44)68-32-31-67-30-29-66-28-27-65-26-25-64-24-22-55-57-53;1-34(2)30-43(51-46(54)11-7-4-8-39-31-35(3)18-19-49-39)44(53)32-38(33-47(55)56)36-12-14-37(15-13-36)40-16-17-45(42-10-6-5-9-41(40)42)61-29-28-60-27-26-59-25-24-58-23-22-57-21-20-50-52-48;3-2(4,5)1-6;;/h8-9,11-12,14-21,34,37,41,45H,10,13,22-33,35-36H2,1-7H3,(H,56,60);5-6,9-10,12-19,31,34,38,43H,4,7-8,11,20-30,32-33H2,1-3H3,(H,51,54)(H,55,56);1H;;1H2/q;;;+1;/p-1/t41-,45-;38-,43-;;;/m00.../s1.

What are the key properties of lithium;(3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-8-methyl-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxononanoic acid;methyl (3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-8-methyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxononanoate;2,2,2-trifluoroacetaldehyde;hydroxide?

lithium;(3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-8-methyl-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxononanoic acid;methyl (3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-8-methyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxononanoate;2,2,2-trifluoroacetaldehyde;hydroxide has a molecular weight of 1917.16 g/mol, XLogP of 15.33, 62 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;(3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-8-methyl-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxononanoic acid;methyl (3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-8-methyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxononanoate;2,2,2-trifluoroacetaldehyde;hydroxide is sourced from PubChem (CID 159732294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).