lithium;3-[2-(2-butoxyethoxy)ethoxy]propan-1-amine;(4S)-5-methoxy-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoic acid;methyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-9-[2-[2-(3-azidopropoxy)ethoxy]ethoxy]-5-oxononanoate;methyl (2S)-9-[2-[2-(3-azidopropoxy)ethoxy]ethoxy]-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxononanoate;hydroxide

C105H141F6LiN28O30 — CID 157454498

About lithium;3-[2-(2-butoxyethoxy)ethoxy]propan-1-amine;(4S)-5-methoxy-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoic acid;methyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-9-[2-[2-(3-azidopropoxy)ethoxy]ethoxy]-5-oxononanoate;methyl (2S)-9-[2-[2-(3-azidopropoxy)ethoxy]ethoxy]-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxononanoate;hydroxide

lithium;3-[2-(2-butoxyethoxy)ethoxy]propan-1-amine;(4S)-5-methoxy-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoic acid;methyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-9-[2-[2-(3-azidopropoxy)ethoxy]ethoxy]-5-oxononanoate;methyl (2S)-9-[2-[2-(3-azidopropoxy)ethoxy]ethoxy]-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxononanoate;hydroxide (PubChem CID 157454498) has the molecular formula C105H141F6LiN28O30 and a molecular weight of 2396.38 g/mol. Its IUPAC name is lithium;3-[2-(2-butoxyethoxy)ethoxy]propan-1-amine;(4S)-5-methoxy-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoic acid;methyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-9-[2-[2-(3-azidopropoxy)ethoxy]ethoxy]-5-oxononanoate;methyl (2S)-9-[2-[2-(3-azidopropoxy)ethoxy]ethoxy]-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxononanoate;hydroxide.

Molecular Properties

• Compound Name: lithium;3-[2-(2-butoxyethoxy)ethoxy]propan-1-amine;(4S)-5-methoxy-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoic acid;methyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-9-[2-[2-(3-azidopropoxy)ethoxy]ethoxy]-5-oxononanoate;methyl (2S)-9-[2-[2-(3-azidopropoxy)ethoxy]ethoxy]-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxononanoate;hydroxide
• PubChem CID: 157454498
• Molecular Formula: C105H141F6LiN28O30
• Molecular Weight: 2396.38 g/mol
• Exact Mass: 2395.04
• IUPAC Name: lithium;3-[2-(2-butoxyethoxy)ethoxy]propan-1-amine;(4S)-5-methoxy-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoic acid;methyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-9-[2-[2-(3-azidopropoxy)ethoxy]ethoxy]-5-oxononanoate;methyl (2S)-9-[2-[2-(3-azidopropoxy)ethoxy]ethoxy]-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxononanoate;hydroxide
• SMILES: CCCCOCCOCCOCCCN.COC(=O)[C@H](CCC(=O)CCCCOCCOCCOCCCN=[N+]=[N-])NC(=O)c1ccc(N(Cc2cnc3nc(NC(=O)C(C)C)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1.COC(=O)[C@H](CCC(=O)CCCCOCCOCCOCCCN=[N+]=[N-])NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1.COC(=O)[C@H](CCC(=O)O)NC(=O)c1ccc(N(Cc2cnc3nc(NC(=O)C(C)C)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1.[Li+].[OH-]
• InChI: InChI=1S/C37H47F3N10O10.C31H42N10O8.C26H26F3N7O8.C11H25NO3.Li.H2O/c1-23(2)31(52)47-36-46-30-29(33(54)48-36)44-25(21-42-30)22-50(35(56)37(38,39)40)26-10-8-24(9-11-26)32(53)45-28(34(55)57-3)13-12-27(51)7-4-5-15-58-17-19-60-20-18-59-16-6-14-43-49-41;1-46-30(45)25(11-10-24(42)5-2-3-13-47-15-17-49-18-16-48-14-4-12-36-41-33)38-28(43)21-6-8-22(9-7-21)34-19-23-20-35-27-26(37-23)29(44)40-31(32)39-27;1-12(2)20(39)34-25-33-19-18(22(41)35-25)31-14(10-30-19)11-36(24(43)26(27,28)29)15-6-4-13(5-7-15)21(40)32-16(23(42)44-3)8-9-17(37)38;1-2-3-6-13-8-10-15-11-9-14-7-4-5-12;;/h8-11,21,23,28H,4-7,12-20,22H2,1-3H3,(H,45,53)(H2,42,46,47,48,52,54);6-9,20,25,34H,2-5,10-19H2,1H3,(H,38,43)(H3,32,35,39,40,44);4-7,10,12,16H,8-9,11H2,1-3H3,(H,32,40)(H,37,38)(H2,30,33,34,35,39,41);2-12H2,1H3;;1H2/q;;;;+1;/p-1/t28-;25-;16-;;;/m000.../s1
• InChIKey: BTEORTXBIVMOOO-BKLIGCDASA-M
• XLogP: 5.94
• TPSA: 825.71 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 43
• Rotatable Bonds: 73
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2396.38
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	43

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', '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-[2-(2-butoxyethoxy)ethoxy]propan-1-amine;(4S)-5-methoxy-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoic acid;methyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-9-[2-[2-(3-azidopropoxy)ethoxy]ethoxy]-5-oxononanoate;methyl (2S)-9-[2-[2-(3-azidopropoxy)ethoxy]ethoxy]-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxononanoate;hydroxide?

The IUPAC name of lithium;3-[2-(2-butoxyethoxy)ethoxy]propan-1-amine;(4S)-5-methoxy-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoic acid;methyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-9-[2-[2-(3-azidopropoxy)ethoxy]ethoxy]-5-oxononanoate;methyl (2S)-9-[2-[2-(3-azidopropoxy)ethoxy]ethoxy]-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxononanoate;hydroxide (CID 157454498) is lithium;3-[2-(2-butoxyethoxy)ethoxy]propan-1-amine;(4S)-5-methoxy-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoic acid;methyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-9-[2-[2-(3-azidopropoxy)ethoxy]ethoxy]-5-oxononanoate;methyl (2S)-9-[2-[2-(3-azidopropoxy)ethoxy]ethoxy]-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxononanoate;hydroxide.

What is the SMILES notation for lithium;3-[2-(2-butoxyethoxy)ethoxy]propan-1-amine;(4S)-5-methoxy-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoic acid;methyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-9-[2-[2-(3-azidopropoxy)ethoxy]ethoxy]-5-oxononanoate;methyl (2S)-9-[2-[2-(3-azidopropoxy)ethoxy]ethoxy]-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxononanoate;hydroxide?

The canonical SMILES for lithium;3-[2-(2-butoxyethoxy)ethoxy]propan-1-amine;(4S)-5-methoxy-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoic acid;methyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-9-[2-[2-(3-azidopropoxy)ethoxy]ethoxy]-5-oxononanoate;methyl (2S)-9-[2-[2-(3-azidopropoxy)ethoxy]ethoxy]-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxononanoate;hydroxide is CCCCOCCOCCOCCCN.COC(=O)[C@H](CCC(=O)CCCCOCCOCCOCCCN=[N+]=[N-])NC(=O)c1ccc(N(Cc2cnc3nc(NC(=O)C(C)C)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1.COC(=O)[C@H](CCC(=O)CCCCOCCOCCOCCCN=[N+]=[N-])NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1.COC(=O)[C@H](CCC(=O)O)NC(=O)c1ccc(N(Cc2cnc3nc(NC(=O)C(C)C)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1.[Li+].[OH-].

What is the InChIKey of lithium;3-[2-(2-butoxyethoxy)ethoxy]propan-1-amine;(4S)-5-methoxy-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoic acid;methyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-9-[2-[2-(3-azidopropoxy)ethoxy]ethoxy]-5-oxononanoate;methyl (2S)-9-[2-[2-(3-azidopropoxy)ethoxy]ethoxy]-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxononanoate;hydroxide?

The InChIKey is BTEORTXBIVMOOO-BKLIGCDASA-M. The full InChI is InChI=1S/C37H47F3N10O10.C31H42N10O8.C26H26F3N7O8.C11H25NO3.Li.H2O/c1-23(2)31(52)47-36-46-30-29(33(54)48-36)44-25(21-42-30)22-50(35(56)37(38,39)40)26-10-8-24(9-11-26)32(53)45-28(34(55)57-3)13-12-27(51)7-4-5-15-58-17-19-60-20-18-59-16-6-14-43-49-41;1-46-30(45)25(11-10-24(42)5-2-3-13-47-15-17-49-18-16-48-14-4-12-36-41-33)38-28(43)21-6-8-22(9-7-21)34-19-23-20-35-27-26(37-23)29(44)40-31(32)39-27;1-12(2)20(39)34-25-33-19-18(22(41)35-25)31-14(10-30-19)11-36(24(43)26(27,28)29)15-6-4-13(5-7-15)21(40)32-16(23(42)44-3)8-9-17(37)38;1-2-3-6-13-8-10-15-11-9-14-7-4-5-12;;/h8-11,21,23,28H,4-7,12-20,22H2,1-3H3,(H,45,53)(H2,42,46,47,48,52,54);6-9,20,25,34H,2-5,10-19H2,1H3,(H,38,43)(H3,32,35,39,40,44);4-7,10,12,16H,8-9,11H2,1-3H3,(H,32,40)(H,37,38)(H2,30,33,34,35,39,41);2-12H2,1H3;;1H2/q;;;;+1;/p-1/t28-;25-;16-;;;/m000.../s1.

What are the key properties of lithium;3-[2-(2-butoxyethoxy)ethoxy]propan-1-amine;(4S)-5-methoxy-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoic acid;methyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-9-[2-[2-(3-azidopropoxy)ethoxy]ethoxy]-5-oxononanoate;methyl (2S)-9-[2-[2-(3-azidopropoxy)ethoxy]ethoxy]-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxononanoate;hydroxide?

lithium;3-[2-(2-butoxyethoxy)ethoxy]propan-1-amine;(4S)-5-methoxy-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoic acid;methyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-9-[2-[2-(3-azidopropoxy)ethoxy]ethoxy]-5-oxononanoate;methyl (2S)-9-[2-[2-(3-azidopropoxy)ethoxy]ethoxy]-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxononanoate;hydroxide has a molecular weight of 2396.38 g/mol, XLogP of 5.94, 73 rotatable bonds, 12 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;3-[2-(2-butoxyethoxy)ethoxy]propan-1-amine;(4S)-5-methoxy-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoic acid;methyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-9-[2-[2-(3-azidopropoxy)ethoxy]ethoxy]-5-oxononanoate;methyl (2S)-9-[2-[2-(3-azidopropoxy)ethoxy]ethoxy]-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxononanoate;hydroxide is sourced from PubChem (CID 157454498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).