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

C81H121F3N6O10 — CID 101153643

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

bis[2-[3,4-di(undecoxy)phenyl]ethyl] (2S)-2-[[4-[pteridin-6-ylmethyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate (PubChem CID 101153643) has the molecular formula C81H121F3N6O10 and a molecular weight of 1395.88 g/mol. Its IUPAC name is bis[2-[3,4-di(undecoxy)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(undecoxy)phenyl]ethyl] (2S)-2-[[4-[pteridin-6-ylmethyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate
• PubChem CID: 101153643
• Molecular Formula: C81H121F3N6O10
• Molecular Weight: 1395.88 g/mol
• Exact Mass: 1394.91
• IUPAC Name: bis[2-[3,4-di(undecoxy)phenyl]ethyl] (2S)-2-[[4-[pteridin-6-ylmethyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate
• SMILES: CCCCCCCCCCCOc1ccc(CCOC(=O)CC[C@H](NC(=O)c2ccc(N(Cc3cnc4ncncc4n3)C(=O)C(F)(F)F)cc2)C(=O)OCCc2ccc(OCCCCCCCCCCC)c(OCCCCCCCCCCC)c2)cc1OCCCCCCCCCCC
• InChI: InChI=1S/C81H121F3N6O10/c1-5-9-13-17-21-25-29-33-37-53-95-72-48-41-65(59-74(72)97-55-39-35-31-27-23-19-15-11-7-3)51-57-99-76(91)50-47-70(89-78(92)67-43-45-69(46-44-67)90(80(94)81(82,83)84)63-68-61-86-77-71(88-68)62-85-64-87-77)79(93)100-58-52-66-42-49-73(96-54-38-34-30-26-22-18-14-10-6-2)75(60-66)98-56-40-36-32-28-24-20-16-12-8-4/h41-46,48-49,59-62,64,70H,5-40,47,50-58,63H2,1-4H3,(H,89,92)/t70-/m0/s1
• InChIKey: SSXVGIWQCLXHLW-YOCANWPGSA-N
• XLogP: 20.60
• TPSA: 190.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 59
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1395.88
LogP ≤ 5	20.60
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(undecoxy)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(undecoxy)phenyl]ethyl] (2S)-2-[[4-[pteridin-6-ylmethyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate (CID 101153643) is bis[2-[3,4-di(undecoxy)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(undecoxy)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(undecoxy)phenyl]ethyl] (2S)-2-[[4-[pteridin-6-ylmethyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate is CCCCCCCCCCCOc1ccc(CCOC(=O)CC[C@H](NC(=O)c2ccc(N(Cc3cnc4ncncc4n3)C(=O)C(F)(F)F)cc2)C(=O)OCCc2ccc(OCCCCCCCCCCC)c(OCCCCCCCCCCC)c2)cc1OCCCCCCCCCCC.

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

The InChIKey is SSXVGIWQCLXHLW-YOCANWPGSA-N. The full InChI is InChI=1S/C81H121F3N6O10/c1-5-9-13-17-21-25-29-33-37-53-95-72-48-41-65(59-74(72)97-55-39-35-31-27-23-19-15-11-7-3)51-57-99-76(91)50-47-70(89-78(92)67-43-45-69(46-44-67)90(80(94)81(82,83)84)63-68-61-86-77-71(88-68)62-85-64-87-77)79(93)100-58-52-66-42-49-73(96-54-38-34-30-26-22-18-14-10-6-2)75(60-66)98-56-40-36-32-28-24-20-16-12-8-4/h41-46,48-49,59-62,64,70H,5-40,47,50-58,63H2,1-4H3,(H,89,92)/t70-/m0/s1.

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

bis[2-[3,4-di(undecoxy)phenyl]ethyl] (2S)-2-[[4-[pteridin-6-ylmethyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate has a molecular weight of 1395.88 g/mol, XLogP of 20.60, 59 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(undecoxy)phenyl]ethyl] (2S)-2-[[4-[pteridin-6-ylmethyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate is sourced from PubChem (CID 101153643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).