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

C66H90Cl4F3LiN12O19 — CID 160781617

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

lithium;3-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3,5-dichlorophenyl]-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid;methyl 3-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3,5-dichlorophenyl]-6-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoate;2,2,2-trifluoroacetaldehyde;hydroxide;hydrate (PubChem CID 160781617) has the molecular formula C66H90Cl4F3LiN12O19 and a molecular weight of 1561.26 g/mol. Its IUPAC name is lithium;3-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3,5-dichlorophenyl]-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid;methyl 3-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3,5-dichlorophenyl]-6-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoate;2,2,2-trifluoroacetaldehyde;hydroxide;hydrate.

Molecular Properties

• Compound Name: lithium;3-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3,5-dichlorophenyl]-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid;methyl 3-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3,5-dichlorophenyl]-6-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoate;2,2,2-trifluoroacetaldehyde;hydroxide;hydrate
• PubChem CID: 160781617
• Molecular Formula: C66H90Cl4F3LiN12O19
• Molecular Weight: 1561.26 g/mol
• Exact Mass: 1558.53
• IUPAC Name: lithium;3-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3,5-dichlorophenyl]-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid;methyl 3-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3,5-dichlorophenyl]-6-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoate;2,2,2-trifluoroacetaldehyde;hydroxide;hydrate
• SMILES: COC(=O)CC(CC(=O)CNC(=O)CCCCN(C(=O)OC(C)(C)C)c1cc(C)ccn1)c1cc(Cl)c(OCCOCCOCCN=[N+]=[N-])c(Cl)c1.Cc1ccnc(NCCCCC(=O)NCC(=O)CC(CC(=O)O)c2cc(Cl)c(OCCOCCOCCN=[N+]=[N-])c(Cl)c2)c1.O.O=CC(F)(F)F.[Li+].[OH-]
• InChI: InChI=1S/C35H48Cl2N6O9.C29H38Cl2N6O7.C2HF3O.Li.2H2O/c1-24-9-10-39-30(18-24)43(34(47)52-35(2,3)4)12-7-6-8-31(45)40-23-27(44)19-25(22-32(46)48-5)26-20-28(36)33(29(37)21-26)51-17-16-50-15-14-49-13-11-41-42-38;1-20-5-7-34-26(14-20)33-6-3-2-4-27(39)35-19-23(38)15-21(18-28(40)41)22-16-24(30)29(25(31)17-22)44-13-12-43-11-10-42-9-8-36-37-32;3-2(4,5)1-6;;;/h9-10,18,20-21,25H,6-8,11-17,19,22-23H2,1-5H3,(H,40,45);5,7,14,16-17,21H,2-4,6,8-13,15,18-19H2,1H3,(H,33,34)(H,35,39)(H,40,41);1H;;2*1H2/q;;;+1;;/p-1
• InChIKey: ADPQEVLPVRJHSD-UHFFFAOYSA-M
• XLogP: 8.84
• TPSA: 454.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 46
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1561.26
LogP ≤ 5	8.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

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;3-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3,5-dichlorophenyl]-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid;methyl 3-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3,5-dichlorophenyl]-6-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoate;2,2,2-trifluoroacetaldehyde;hydroxide;hydrate?

The IUPAC name of lithium;3-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3,5-dichlorophenyl]-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid;methyl 3-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3,5-dichlorophenyl]-6-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoate;2,2,2-trifluoroacetaldehyde;hydroxide;hydrate (CID 160781617) is lithium;3-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3,5-dichlorophenyl]-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid;methyl 3-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3,5-dichlorophenyl]-6-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoate;2,2,2-trifluoroacetaldehyde;hydroxide;hydrate.

What is the SMILES notation for lithium;3-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3,5-dichlorophenyl]-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid;methyl 3-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3,5-dichlorophenyl]-6-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoate;2,2,2-trifluoroacetaldehyde;hydroxide;hydrate?

The canonical SMILES for lithium;3-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3,5-dichlorophenyl]-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid;methyl 3-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3,5-dichlorophenyl]-6-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoate;2,2,2-trifluoroacetaldehyde;hydroxide;hydrate is COC(=O)CC(CC(=O)CNC(=O)CCCCN(C(=O)OC(C)(C)C)c1cc(C)ccn1)c1cc(Cl)c(OCCOCCOCCN=[N+]=[N-])c(Cl)c1.Cc1ccnc(NCCCCC(=O)NCC(=O)CC(CC(=O)O)c2cc(Cl)c(OCCOCCOCCN=[N+]=[N-])c(Cl)c2)c1.O.O=CC(F)(F)F.[Li+].[OH-].

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

The InChIKey is ADPQEVLPVRJHSD-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H48Cl2N6O9.C29H38Cl2N6O7.C2HF3O.Li.2H2O/c1-24-9-10-39-30(18-24)43(34(47)52-35(2,3)4)12-7-6-8-31(45)40-23-27(44)19-25(22-32(46)48-5)26-20-28(36)33(29(37)21-26)51-17-16-50-15-14-49-13-11-41-42-38;1-20-5-7-34-26(14-20)33-6-3-2-4-27(39)35-19-23(38)15-21(18-28(40)41)22-16-24(30)29(25(31)17-22)44-13-12-43-11-10-42-9-8-36-37-32;3-2(4,5)1-6;;;/h9-10,18,20-21,25H,6-8,11-17,19,22-23H2,1-5H3,(H,40,45);5,7,14,16-17,21H,2-4,6,8-13,15,18-19H2,1H3,(H,33,34)(H,35,39)(H,40,41);1H;;2*1H2/q;;;+1;;/p-1.

What are the key properties of lithium;3-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3,5-dichlorophenyl]-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid;methyl 3-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3,5-dichlorophenyl]-6-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoate;2,2,2-trifluoroacetaldehyde;hydroxide;hydrate?

lithium;3-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3,5-dichlorophenyl]-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid;methyl 3-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3,5-dichlorophenyl]-6-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoate;2,2,2-trifluoroacetaldehyde;hydroxide;hydrate has a molecular weight of 1561.26 g/mol, XLogP of 8.84, 46 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;3-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3,5-dichlorophenyl]-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid;methyl 3-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3,5-dichlorophenyl]-6-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoate;2,2,2-trifluoroacetaldehyde;hydroxide;hydrate is sourced from PubChem (CID 160781617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).