bis[2-(3,4-dihexoxyphenyl)ethyl] (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate

C61H82F3N7O11 — CID 136680333

About bis[2-(3,4-dihexoxyphenyl)ethyl] (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate

bis[2-(3,4-dihexoxyphenyl)ethyl] (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate (PubChem CID 136680333) has the molecular formula C61H82F3N7O11 and a molecular weight of 1146.36 g/mol. Its IUPAC name is bis[2-(3,4-dihexoxyphenyl)ethyl] (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate.

Molecular Properties

• Compound Name: bis[2-(3,4-dihexoxyphenyl)ethyl] (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate
• PubChem CID: 136680333
• Molecular Formula: C61H82F3N7O11
• Molecular Weight: 1146.36 g/mol
• Exact Mass: 1145.60
• IUPAC Name: bis[2-(3,4-dihexoxyphenyl)ethyl] (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate
• SMILES: CCCCCCOc1ccc(CCOC(=O)CC[C@H](NC(=O)c2ccc(N(Cc3cnc4nc(N)[nH]c(=O)c4n3)C(=O)C(F)(F)F)cc2)C(=O)OCCc2ccc(OCCCCCC)c(OCCCCCC)c2)cc1OCCCCCC
• InChI: InChI=1S/C61H82F3N7O11/c1-5-9-13-17-33-77-49-28-21-43(39-51(49)79-35-19-15-11-7-3)31-37-81-53(72)30-27-48(58(75)82-38-32-44-22-29-50(78-34-18-14-10-6-2)52(40-44)80-36-20-16-12-8-4)68-56(73)45-23-25-47(26-24-45)71(59(76)61(62,63)64)42-46-41-66-55-54(67-46)57(74)70-60(65)69-55/h21-26,28-29,39-41,48H,5-20,27,30-38,42H2,1-4H3,(H,68,73)(H3,65,66,69,70,74)/t48-/m0/s1
• InChIKey: ZZUPECSVUJYIRU-DYVQZXGMSA-N
• XLogP: 11.68
• TPSA: 236.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 39
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1146.36
LogP ≤ 5	11.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis[2-(3,4-dihexoxyphenyl)ethyl] (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate?

The IUPAC name of bis[2-(3,4-dihexoxyphenyl)ethyl] (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate (CID 136680333) is bis[2-(3,4-dihexoxyphenyl)ethyl] (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate.

What is the SMILES notation for bis[2-(3,4-dihexoxyphenyl)ethyl] (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate?

The canonical SMILES for bis[2-(3,4-dihexoxyphenyl)ethyl] (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate is CCCCCCOc1ccc(CCOC(=O)CC[C@H](NC(=O)c2ccc(N(Cc3cnc4nc(N)[nH]c(=O)c4n3)C(=O)C(F)(F)F)cc2)C(=O)OCCc2ccc(OCCCCCC)c(OCCCCCC)c2)cc1OCCCCCC.

What is the InChIKey of bis[2-(3,4-dihexoxyphenyl)ethyl] (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate?

The InChIKey is ZZUPECSVUJYIRU-DYVQZXGMSA-N. The full InChI is InChI=1S/C61H82F3N7O11/c1-5-9-13-17-33-77-49-28-21-43(39-51(49)79-35-19-15-11-7-3)31-37-81-53(72)30-27-48(58(75)82-38-32-44-22-29-50(78-34-18-14-10-6-2)52(40-44)80-36-20-16-12-8-4)68-56(73)45-23-25-47(26-24-45)71(59(76)61(62,63)64)42-46-41-66-55-54(67-46)57(74)70-60(65)69-55/h21-26,28-29,39-41,48H,5-20,27,30-38,42H2,1-4H3,(H,68,73)(H3,65,66,69,70,74)/t48-/m0/s1.

What are the key properties of bis[2-(3,4-dihexoxyphenyl)ethyl] (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate?

bis[2-(3,4-dihexoxyphenyl)ethyl] (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate has a molecular weight of 1146.36 g/mol, XLogP of 11.68, 39 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for bis[2-(3,4-dihexoxyphenyl)ethyl] (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate is sourced from PubChem (CID 136680333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).