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

C97H121F3LiN11O26 — CID 158661417

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

lithium;(3S,6S)-6-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-8-methoxy-3-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-4,8-dioxooctanoic acid;(3S,6S)-6-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[5-(4-methyl-2-pyridinyl)pentanoylamino]-4-oxooctanedioic acid;2,2,2-trifluoroacetaldehyde;hydroxide (PubChem CID 158661417) has the molecular formula C97H121F3LiN11O26 and a molecular weight of 1921.02 g/mol. Its IUPAC name is lithium;(3S,6S)-6-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-8-methoxy-3-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-4,8-dioxooctanoic acid;(3S,6S)-6-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[5-(4-methyl-2-pyridinyl)pentanoylamino]-4-oxooctanedioic acid;2,2,2-trifluoroacetaldehyde;hydroxide.

Molecular Properties

• Compound Name: lithium;(3S,6S)-6-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-8-methoxy-3-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-4,8-dioxooctanoic acid;(3S,6S)-6-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[5-(4-methyl-2-pyridinyl)pentanoylamino]-4-oxooctanedioic acid;2,2,2-trifluoroacetaldehyde;hydroxide
• PubChem CID: 158661417
• Molecular Formula: C97H121F3LiN11O26
• Molecular Weight: 1921.02 g/mol
• Exact Mass: 1919.86
• IUPAC Name: lithium;(3S,6S)-6-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-8-methoxy-3-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-4,8-dioxooctanoic acid;(3S,6S)-6-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[5-(4-methyl-2-pyridinyl)pentanoylamino]-4-oxooctanedioic acid;2,2,2-trifluoroacetaldehyde;hydroxide
• SMILES: COC(=O)C[C@H](CC(=O)[C@H](CC(=O)O)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(=O)O)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/C50H64N6O13.C45H55N5O11.C2HF3O.Li.H2O/c1-35-18-19-52-45(31-35)56(49(62)69-50(2,3)4)21-8-11-46(58)54-42(34-47(59)60)43(57)32-38(33-48(61)63-5)36-12-14-37(15-13-36)39-16-17-44(41-10-7-6-9-40(39)41)68-30-29-67-28-27-66-26-25-65-24-23-64-22-20-53-55-51;1-32-16-17-47-36(28-32)6-2-5-9-43(52)49-40(31-45(55)56)41(51)29-35(30-44(53)54)33-10-12-34(13-11-33)37-14-15-42(39-8-4-3-7-38(37)39)61-27-26-60-25-24-59-23-22-58-21-20-57-19-18-48-50-46;3-2(4,5)1-6;;/h6-7,9-10,12-19,31,38,42H,8,11,20-30,32-34H2,1-5H3,(H,54,58)(H,59,60);3-4,7-8,10-17,28,35,40H,2,5-6,9,18-27,29-31H2,1H3,(H,49,52)(H,53,54)(H,55,56);1H;;1H2/q;;;+1;/p-1/t38-,42-;35-,40-;;;/m00.../s1
• InChIKey: ICUNWGQGROQJPY-BZQKRURFSA-M
• XLogP: 12.18
• TPSA: 522.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 27
• Rotatable Bonds: 62
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1921.02
LogP ≤ 5	12.18
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	27

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

The IUPAC name of lithium;(3S,6S)-6-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-8-methoxy-3-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-4,8-dioxooctanoic acid;(3S,6S)-6-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[5-(4-methyl-2-pyridinyl)pentanoylamino]-4-oxooctanedioic acid;2,2,2-trifluoroacetaldehyde;hydroxide (CID 158661417) is lithium;(3S,6S)-6-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-8-methoxy-3-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-4,8-dioxooctanoic acid;(3S,6S)-6-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[5-(4-methyl-2-pyridinyl)pentanoylamino]-4-oxooctanedioic acid;2,2,2-trifluoroacetaldehyde;hydroxide.

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

The canonical SMILES for lithium;(3S,6S)-6-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-8-methoxy-3-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-4,8-dioxooctanoic acid;(3S,6S)-6-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[5-(4-methyl-2-pyridinyl)pentanoylamino]-4-oxooctanedioic acid;2,2,2-trifluoroacetaldehyde;hydroxide is COC(=O)C[C@H](CC(=O)[C@H](CC(=O)O)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(=O)O)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)-6-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-8-methoxy-3-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-4,8-dioxooctanoic acid;(3S,6S)-6-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[5-(4-methyl-2-pyridinyl)pentanoylamino]-4-oxooctanedioic acid;2,2,2-trifluoroacetaldehyde;hydroxide?

The InChIKey is ICUNWGQGROQJPY-BZQKRURFSA-M. The full InChI is InChI=1S/C50H64N6O13.C45H55N5O11.C2HF3O.Li.H2O/c1-35-18-19-52-45(31-35)56(49(62)69-50(2,3)4)21-8-11-46(58)54-42(34-47(59)60)43(57)32-38(33-48(61)63-5)36-12-14-37(15-13-36)39-16-17-44(41-10-7-6-9-40(39)41)68-30-29-67-28-27-66-26-25-65-24-23-64-22-20-53-55-51;1-32-16-17-47-36(28-32)6-2-5-9-43(52)49-40(31-45(55)56)41(51)29-35(30-44(53)54)33-10-12-34(13-11-33)37-14-15-42(39-8-4-3-7-38(37)39)61-27-26-60-25-24-59-23-22-58-21-20-57-19-18-48-50-46;3-2(4,5)1-6;;/h6-7,9-10,12-19,31,38,42H,8,11,20-30,32-34H2,1-5H3,(H,54,58)(H,59,60);3-4,7-8,10-17,28,35,40H,2,5-6,9,18-27,29-31H2,1H3,(H,49,52)(H,53,54)(H,55,56);1H;;1H2/q;;;+1;/p-1/t38-,42-;35-,40-;;;/m00.../s1.

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

lithium;(3S,6S)-6-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-8-methoxy-3-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-4,8-dioxooctanoic acid;(3S,6S)-6-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[5-(4-methyl-2-pyridinyl)pentanoylamino]-4-oxooctanedioic acid;2,2,2-trifluoroacetaldehyde;hydroxide has a molecular weight of 1921.02 g/mol, XLogP of 12.18, 62 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;(3S,6S)-6-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-8-methoxy-3-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-4,8-dioxooctanoic acid;(3S,6S)-6-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[5-(4-methyl-2-pyridinyl)pentanoylamino]-4-oxooctanedioic acid;2,2,2-trifluoroacetaldehyde;hydroxide is sourced from PubChem (CID 158661417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).