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

C93H145F3N6O10 — CID 101153645

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

bis[2-[3,4-di(tetradecoxy)phenyl]ethyl] (2S)-2-[[4-[pteridin-6-ylmethyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate (PubChem CID 101153645) has the molecular formula C93H145F3N6O10 and a molecular weight of 1564.21 g/mol. Its IUPAC name is bis[2-[3,4-di(tetradecoxy)phenyl]ethyl] (2S)-2-[[4-[pteridin-6-ylmethyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate.

Molecular Properties

• Compound Name: bis[2-[3,4-di(tetradecoxy)phenyl]ethyl] (2S)-2-[[4-[pteridin-6-ylmethyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate
• PubChem CID: 101153645
• Molecular Formula: C93H145F3N6O10
• Molecular Weight: 1564.21 g/mol
• Exact Mass: 1563.10
• IUPAC Name: bis[2-[3,4-di(tetradecoxy)phenyl]ethyl] (2S)-2-[[4-[pteridin-6-ylmethyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate
• SMILES: CCCCCCCCCCCCCCOc1ccc(CCOC(=O)CC[C@H](NC(=O)c2ccc(N(Cc3cnc4ncncc4n3)C(=O)C(F)(F)F)cc2)C(=O)OCCc2ccc(OCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCC)c2)cc1OCCCCCCCCCCCCCC
• InChI: InChI=1S/C93H145F3N6O10/c1-5-9-13-17-21-25-29-33-37-41-45-49-65-107-84-60-53-77(71-86(84)109-67-51-47-43-39-35-31-27-23-19-15-11-7-3)63-69-111-88(103)62-59-82(101-90(104)79-55-57-81(58-56-79)102(92(106)93(94,95)96)75-80-73-98-89-83(100-80)74-97-76-99-89)91(105)112-70-64-78-54-61-85(108-66-50-46-42-38-34-30-26-22-18-14-10-6-2)87(72-78)110-68-52-48-44-40-36-32-28-24-20-16-12-8-4/h53-58,60-61,71-74,76,82H,5-52,59,62-70,75H2,1-4H3,(H,101,104)/t82-/m0/s1
• InChIKey: FGAMXOHUZVDJKN-QZEIJYBZSA-N
• XLogP: 25.29
• TPSA: 190.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 71
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1564.21
LogP ≤ 5	25.29
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-di(tetradecoxy)phenyl]ethyl] (2S)-2-[[4-[pteridin-6-ylmethyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate?

The IUPAC name of bis[2-[3,4-di(tetradecoxy)phenyl]ethyl] (2S)-2-[[4-[pteridin-6-ylmethyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate (CID 101153645) is bis[2-[3,4-di(tetradecoxy)phenyl]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-di(tetradecoxy)phenyl]ethyl] (2S)-2-[[4-[pteridin-6-ylmethyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate?

The canonical SMILES for bis[2-[3,4-di(tetradecoxy)phenyl]ethyl] (2S)-2-[[4-[pteridin-6-ylmethyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate is CCCCCCCCCCCCCCOc1ccc(CCOC(=O)CC[C@H](NC(=O)c2ccc(N(Cc3cnc4ncncc4n3)C(=O)C(F)(F)F)cc2)C(=O)OCCc2ccc(OCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCC)c2)cc1OCCCCCCCCCCCCCC.

What is the InChIKey of bis[2-[3,4-di(tetradecoxy)phenyl]ethyl] (2S)-2-[[4-[pteridin-6-ylmethyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate?

The InChIKey is FGAMXOHUZVDJKN-QZEIJYBZSA-N. The full InChI is InChI=1S/C93H145F3N6O10/c1-5-9-13-17-21-25-29-33-37-41-45-49-65-107-84-60-53-77(71-86(84)109-67-51-47-43-39-35-31-27-23-19-15-11-7-3)63-69-111-88(103)62-59-82(101-90(104)79-55-57-81(58-56-79)102(92(106)93(94,95)96)75-80-73-98-89-83(100-80)74-97-76-99-89)91(105)112-70-64-78-54-61-85(108-66-50-46-42-38-34-30-26-22-18-14-10-6-2)87(72-78)110-68-52-48-44-40-36-32-28-24-20-16-12-8-4/h53-58,60-61,71-74,76,82H,5-52,59,62-70,75H2,1-4H3,(H,101,104)/t82-/m0/s1.

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

bis[2-[3,4-di(tetradecoxy)phenyl]ethyl] (2S)-2-[[4-[pteridin-6-ylmethyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate has a molecular weight of 1564.21 g/mol, XLogP of 25.29, 71 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for bis[2-[3,4-di(tetradecoxy)phenyl]ethyl] (2S)-2-[[4-[pteridin-6-ylmethyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate is sourced from PubChem (CID 101153645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).