lithium;(3S,6S)-10-amino-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxodecanoic acid;methyl (3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-10-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxodecanoate;2,2,2-trifluoroacetaldehyde;hydroxide

C106H143F3LiN13O24 — CID 157315317

About lithium;(3S,6S)-10-amino-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxodecanoic acid;methyl (3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-10-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxodecanoate;2,2,2-trifluoroacetaldehyde;hydroxide

lithium;(3S,6S)-10-amino-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxodecanoic acid;methyl (3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-10-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxodecanoate;2,2,2-trifluoroacetaldehyde;hydroxide (PubChem CID 157315317) has the molecular formula C106H143F3LiN13O24 and a molecular weight of 2047.31 g/mol. Its IUPAC name is lithium;(3S,6S)-10-amino-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxodecanoic acid;methyl (3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-10-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxodecanoate;2,2,2-trifluoroacetaldehyde;hydroxide.

Molecular Properties

• Compound Name: lithium;(3S,6S)-10-amino-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxodecanoic acid;methyl (3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-10-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxodecanoate;2,2,2-trifluoroacetaldehyde;hydroxide
• PubChem CID: 157315317
• Molecular Formula: C106H143F3LiN13O24
• Molecular Weight: 2047.31 g/mol
• Exact Mass: 2046.05
• IUPAC Name: lithium;(3S,6S)-10-amino-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxodecanoic acid;methyl (3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-10-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxodecanoate;2,2,2-trifluoroacetaldehyde;hydroxide
• SMILES: COC(=O)C[C@H](CC(=O)[C@H](CCCCNC(=O)OC(C)(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](CCCCN)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/C57H79N7O13.C47H62N6O9.C2HF3O.Li.H2O/c1-41-24-26-59-51(38-41)64(55(69)77-57(5,6)7)28-13-17-52(66)62-48(16-11-12-25-60-54(68)76-56(2,3)4)49(65)39-44(40-53(67)70-8)42-18-20-43(21-19-42)45-22-23-50(47-15-10-9-14-46(45)47)75-37-36-74-35-34-73-33-32-72-31-30-71-29-27-61-63-58;1-35-19-21-50-39(32-35)8-2-5-12-46(55)52-43(11-6-7-20-48)44(54)33-38(34-47(56)57)36-13-15-37(16-14-36)40-17-18-45(42-10-4-3-9-41(40)42)62-31-30-61-29-28-60-27-26-59-25-24-58-23-22-51-53-49;3-2(4,5)1-6;;/h9-10,14-15,18-24,26,38,44,48H,11-13,16-17,25,27-37,39-40H2,1-8H3,(H,60,68)(H,62,66);3-4,9-10,13-19,21,32,38,43H,2,5-8,11-12,20,22-31,33-34,48H2,1H3,(H,52,55)(H,56,57);1H;;1H2/q;;;+1;/p-1/t44-,48-;38-,43-;;;/m00.../s1
• InChIKey: BDNHHWDQVUMFBS-JUWWHWLFSA-M
• XLogP: 15.06
• TPSA: 512.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 28
• Rotatable Bonds: 67
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2047.31
LogP ≤ 5	15.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;(3S,6S)-10-amino-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxodecanoic acid;methyl (3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-10-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxodecanoate;2,2,2-trifluoroacetaldehyde;hydroxide?

The IUPAC name of lithium;(3S,6S)-10-amino-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxodecanoic acid;methyl (3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-10-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxodecanoate;2,2,2-trifluoroacetaldehyde;hydroxide (CID 157315317) is lithium;(3S,6S)-10-amino-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxodecanoic acid;methyl (3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-10-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxodecanoate;2,2,2-trifluoroacetaldehyde;hydroxide.

What is the SMILES notation for lithium;(3S,6S)-10-amino-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxodecanoic acid;methyl (3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-10-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxodecanoate;2,2,2-trifluoroacetaldehyde;hydroxide?

The canonical SMILES for lithium;(3S,6S)-10-amino-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxodecanoic acid;methyl (3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-10-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxodecanoate;2,2,2-trifluoroacetaldehyde;hydroxide is COC(=O)C[C@H](CC(=O)[C@H](CCCCNC(=O)OC(C)(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](CCCCN)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)-10-amino-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxodecanoic acid;methyl (3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-10-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxodecanoate;2,2,2-trifluoroacetaldehyde;hydroxide?

The InChIKey is BDNHHWDQVUMFBS-JUWWHWLFSA-M. The full InChI is InChI=1S/C57H79N7O13.C47H62N6O9.C2HF3O.Li.H2O/c1-41-24-26-59-51(38-41)64(55(69)77-57(5,6)7)28-13-17-52(66)62-48(16-11-12-25-60-54(68)76-56(2,3)4)49(65)39-44(40-53(67)70-8)42-18-20-43(21-19-42)45-22-23-50(47-15-10-9-14-46(45)47)75-37-36-74-35-34-73-33-32-72-31-30-71-29-27-61-63-58;1-35-19-21-50-39(32-35)8-2-5-12-46(55)52-43(11-6-7-20-48)44(54)33-38(34-47(56)57)36-13-15-37(16-14-36)40-17-18-45(42-10-4-3-9-41(40)42)62-31-30-61-29-28-60-27-26-59-25-24-58-23-22-51-53-49;3-2(4,5)1-6;;/h9-10,14-15,18-24,26,38,44,48H,11-13,16-17,25,27-37,39-40H2,1-8H3,(H,60,68)(H,62,66);3-4,9-10,13-19,21,32,38,43H,2,5-8,11-12,20,22-31,33-34,48H2,1H3,(H,52,55)(H,56,57);1H;;1H2/q;;;+1;/p-1/t44-,48-;38-,43-;;;/m00.../s1.

What are the key properties of lithium;(3S,6S)-10-amino-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxodecanoic acid;methyl (3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-10-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxodecanoate;2,2,2-trifluoroacetaldehyde;hydroxide?

lithium;(3S,6S)-10-amino-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxodecanoic acid;methyl (3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-10-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxodecanoate;2,2,2-trifluoroacetaldehyde;hydroxide has a molecular weight of 2047.31 g/mol, XLogP of 15.06, 67 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;(3S,6S)-10-amino-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxodecanoic acid;methyl (3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-10-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxodecanoate;2,2,2-trifluoroacetaldehyde;hydroxide is sourced from PubChem (CID 157315317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).