bis[2-(3,4-dihexoxyphenyl)ethyl] (2S)-2-[[4-[pteridin-6-ylmethyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate

C61H81F3N6O10 — CID 101153644

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

bis[2-(3,4-dihexoxyphenyl)ethyl] (2S)-2-[[4-[pteridin-6-ylmethyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate (PubChem CID 101153644) has the molecular formula C61H81F3N6O10 and a molecular weight of 1115.34 g/mol. Its IUPAC name is bis[2-(3,4-dihexoxyphenyl)ethyl] (2S)-2-[[4-[pteridin-6-ylmethyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate.

Molecular Properties

• Compound Name: bis[2-(3,4-dihexoxyphenyl)ethyl] (2S)-2-[[4-[pteridin-6-ylmethyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate
• PubChem CID: 101153644
• Molecular Formula: C61H81F3N6O10
• Molecular Weight: 1115.34 g/mol
• Exact Mass: 1114.60
• IUPAC Name: bis[2-(3,4-dihexoxyphenyl)ethyl] (2S)-2-[[4-[pteridin-6-ylmethyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate
• SMILES: CCCCCCOc1ccc(CCOC(=O)CC[C@H](NC(=O)c2ccc(N(Cc3cnc4ncncc4n3)C(=O)C(F)(F)F)cc2)C(=O)OCCc2ccc(OCCCCCC)c(OCCCCCC)c2)cc1OCCCCCC
• InChI: InChI=1S/C61H81F3N6O10/c1-5-9-13-17-33-75-52-28-21-45(39-54(52)77-35-19-15-11-7-3)31-37-79-56(71)30-27-50(59(73)80-38-32-46-22-29-53(76-34-18-14-10-6-2)55(40-46)78-36-20-16-12-8-4)69-58(72)47-23-25-49(26-24-47)70(60(74)61(62,63)64)43-48-41-66-57-51(68-48)42-65-44-67-57/h21-26,28-29,39-42,44,50H,5-20,27,30-38,43H2,1-4H3,(H,69,72)/t50-/m0/s1
• InChIKey: RLONRWMLJMVSSX-DPDRHGIRSA-N
• XLogP: 12.80
• TPSA: 190.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 39
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1115.34
LogP ≤ 5	12.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

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-[pteridin-6-ylmethyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate?

The IUPAC name of bis[2-(3,4-dihexoxyphenyl)ethyl] (2S)-2-[[4-[pteridin-6-ylmethyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate (CID 101153644) is bis[2-(3,4-dihexoxyphenyl)ethyl] (2S)-2-[[4-[pteridin-6-ylmethyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate.

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

The canonical SMILES for bis[2-(3,4-dihexoxyphenyl)ethyl] (2S)-2-[[4-[pteridin-6-ylmethyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate is CCCCCCOc1ccc(CCOC(=O)CC[C@H](NC(=O)c2ccc(N(Cc3cnc4ncncc4n3)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-[pteridin-6-ylmethyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate?

The InChIKey is RLONRWMLJMVSSX-DPDRHGIRSA-N. The full InChI is InChI=1S/C61H81F3N6O10/c1-5-9-13-17-33-75-52-28-21-45(39-54(52)77-35-19-15-11-7-3)31-37-79-56(71)30-27-50(59(73)80-38-32-46-22-29-53(76-34-18-14-10-6-2)55(40-46)78-36-20-16-12-8-4)69-58(72)47-23-25-49(26-24-47)70(60(74)61(62,63)64)43-48-41-66-57-51(68-48)42-65-44-67-57/h21-26,28-29,39-42,44,50H,5-20,27,30-38,43H2,1-4H3,(H,69,72)/t50-/m0/s1.

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

bis[2-(3,4-dihexoxyphenyl)ethyl] (2S)-2-[[4-[pteridin-6-ylmethyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate has a molecular weight of 1115.34 g/mol, XLogP of 12.80, 39 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for bis[2-(3,4-dihexoxyphenyl)ethyl] (2S)-2-[[4-[pteridin-6-ylmethyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate is sourced from PubChem (CID 101153644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).