lithium;(3R)-3-[4-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]naphthalen-1-yl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxohexanoic acid;methyl (3R)-3-[4-[4-[2-[2-(2-azidoethoxy)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

C85H101F3LiN11O18 — CID 158252724

About lithium;(3R)-3-[4-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]naphthalen-1-yl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxohexanoic acid;methyl (3R)-3-[4-[4-[2-[2-(2-azidoethoxy)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;(3R)-3-[4-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]naphthalen-1-yl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxohexanoic acid;methyl (3R)-3-[4-[4-[2-[2-(2-azidoethoxy)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 158252724) has the molecular formula C85H101F3LiN11O18 and a molecular weight of 1628.74 g/mol. Its IUPAC name is lithium;(3R)-3-[4-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]naphthalen-1-yl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxohexanoic acid;methyl (3R)-3-[4-[4-[2-[2-(2-azidoethoxy)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;(3R)-3-[4-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]naphthalen-1-yl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxohexanoic acid;methyl (3R)-3-[4-[4-[2-[2-(2-azidoethoxy)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: 158252724
• Molecular Formula: C85H101F3LiN11O18
• Molecular Weight: 1628.74 g/mol
• Exact Mass: 1627.74
• IUPAC Name: lithium;(3R)-3-[4-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]naphthalen-1-yl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxohexanoic acid;methyl (3R)-3-[4-[4-[2-[2-(2-azidoethoxy)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(-c2ccc(OCCOCCOCCN=[N+]=[N-])c3ccccc23)cc1.Cc1ccnc(CCCCC(=O)NCC(=O)C[C@H](CC(=O)O)c2ccc(-c3ccc(OCCOCCOCCN=[N+]=[N-])c4ccccc34)cc2)c1.O=CC(F)(F)F.[Li+].[OH-]
• InChI: InChI=1S/C44H54N6O9.C39H45N5O7.C2HF3O.Li.H2O/c1-31-18-19-46-40(27-31)50(43(54)59-44(2,3)4)21-8-11-41(52)47-30-35(51)28-34(29-42(53)55-5)32-12-14-33(15-13-32)36-16-17-39(38-10-7-6-9-37(36)38)58-26-25-57-24-23-56-22-20-48-49-45;1-28-16-17-41-32(24-28)6-2-5-9-38(46)42-27-33(45)25-31(26-39(47)48)29-10-12-30(13-11-29)34-14-15-37(36-8-4-3-7-35(34)36)51-23-22-50-21-20-49-19-18-43-44-40;3-2(4,5)1-6;;/h6-7,9-10,12-19,27,34H,8,11,20-26,28-30H2,1-5H3,(H,47,52);3-4,7-8,10-17,24,31H,2,5-6,9,18-23,25-27H2,1H3,(H,42,46)(H,47,48);1H;;1H2/q;;;+1;/p-1/t34-;31-;;;/m11.../s1
• InChIKey: GGXJWWUUTVOPII-HSFFHWLXSA-M
• XLogP: 12.43
• TPSA: 411.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 46
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1628.74
LogP ≤ 5	12.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

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;(3R)-3-[4-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]naphthalen-1-yl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxohexanoic acid;methyl (3R)-3-[4-[4-[2-[2-(2-azidoethoxy)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;(3R)-3-[4-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]naphthalen-1-yl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxohexanoic acid;methyl (3R)-3-[4-[4-[2-[2-(2-azidoethoxy)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 158252724) is lithium;(3R)-3-[4-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]naphthalen-1-yl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxohexanoic acid;methyl (3R)-3-[4-[4-[2-[2-(2-azidoethoxy)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;(3R)-3-[4-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]naphthalen-1-yl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxohexanoic acid;methyl (3R)-3-[4-[4-[2-[2-(2-azidoethoxy)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;(3R)-3-[4-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]naphthalen-1-yl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxohexanoic acid;methyl (3R)-3-[4-[4-[2-[2-(2-azidoethoxy)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(-c2ccc(OCCOCCOCCN=[N+]=[N-])c3ccccc23)cc1.Cc1ccnc(CCCCC(=O)NCC(=O)C[C@H](CC(=O)O)c2ccc(-c3ccc(OCCOCCOCCN=[N+]=[N-])c4ccccc34)cc2)c1.O=CC(F)(F)F.[Li+].[OH-].

What is the InChIKey of lithium;(3R)-3-[4-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]naphthalen-1-yl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxohexanoic acid;methyl (3R)-3-[4-[4-[2-[2-(2-azidoethoxy)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 GGXJWWUUTVOPII-HSFFHWLXSA-M. The full InChI is InChI=1S/C44H54N6O9.C39H45N5O7.C2HF3O.Li.H2O/c1-31-18-19-46-40(27-31)50(43(54)59-44(2,3)4)21-8-11-41(52)47-30-35(51)28-34(29-42(53)55-5)32-12-14-33(15-13-32)36-16-17-39(38-10-7-6-9-37(36)38)58-26-25-57-24-23-56-22-20-48-49-45;1-28-16-17-41-32(24-28)6-2-5-9-38(46)42-27-33(45)25-31(26-39(47)48)29-10-12-30(13-11-29)34-14-15-37(36-8-4-3-7-35(34)36)51-23-22-50-21-20-49-19-18-43-44-40;3-2(4,5)1-6;;/h6-7,9-10,12-19,27,34H,8,11,20-26,28-30H2,1-5H3,(H,47,52);3-4,7-8,10-17,24,31H,2,5-6,9,18-23,25-27H2,1H3,(H,42,46)(H,47,48);1H;;1H2/q;;;+1;/p-1/t34-;31-;;;/m11.../s1.

What are the key properties of lithium;(3R)-3-[4-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]naphthalen-1-yl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxohexanoic acid;methyl (3R)-3-[4-[4-[2-[2-(2-azidoethoxy)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;(3R)-3-[4-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]naphthalen-1-yl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxohexanoic acid;methyl (3R)-3-[4-[4-[2-[2-(2-azidoethoxy)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 1628.74 g/mol, XLogP of 12.43, 46 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;(3R)-3-[4-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]naphthalen-1-yl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxohexanoic acid;methyl (3R)-3-[4-[4-[2-[2-(2-azidoethoxy)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 158252724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).