2-methylpropyl 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-5-oxopentanoate

C33H42F3N11O9 — CID 170121622

About 2-methylpropyl 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-5-oxopentanoate

2-methylpropyl 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-5-oxopentanoate (PubChem CID 170121622) has the molecular formula C33H42F3N11O9 and a molecular weight of 793.76 g/mol. Its IUPAC name is 2-methylpropyl 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-5-oxopentanoate.

Molecular Properties

• Compound Name: 2-methylpropyl 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-5-oxopentanoate
• PubChem CID: 170121622
• Molecular Formula: C33H42F3N11O9
• Molecular Weight: 793.76 g/mol
• Exact Mass: 793.31
• IUPAC Name: 2-methylpropyl 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-5-oxopentanoate
• SMILES: CC(C)COC(=O)C(CCC(=O)NCCOCCOCCOCCN=[N+]=[N-])NC(=O)c1ccc(N(Cc2cnc3nc(N)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1
• InChI: InChI=1S/C33H42F3N11O9/c1-20(2)19-56-30(51)24(7-8-25(48)39-9-11-53-13-15-55-16-14-54-12-10-41-46-38)43-28(49)21-3-5-23(6-4-21)47(31(52)33(34,35)36)18-22-17-40-27-26(42-22)29(50)45-32(37)44-27/h3-6,17,20,24H,7-16,18-19H2,1-2H3,(H,39,48)(H,43,49)(H3,37,40,44,45,50)
• InChIKey: GXOLWBBWOVWXDY-UHFFFAOYSA-N
• XLogP: 1.94
• TPSA: 278.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 23
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.76
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', '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'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-5-oxopentanoate?

The IUPAC name of 2-methylpropyl 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-5-oxopentanoate (CID 170121622) is 2-methylpropyl 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-5-oxopentanoate.

What is the SMILES notation for 2-methylpropyl 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-5-oxopentanoate?

The canonical SMILES for 2-methylpropyl 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-5-oxopentanoate is CC(C)COC(=O)C(CCC(=O)NCCOCCOCCOCCN=[N+]=[N-])NC(=O)c1ccc(N(Cc2cnc3nc(N)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1.

What is the InChIKey of 2-methylpropyl 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-5-oxopentanoate?

The InChIKey is GXOLWBBWOVWXDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42F3N11O9/c1-20(2)19-56-30(51)24(7-8-25(48)39-9-11-53-13-15-55-16-14-54-12-10-41-46-38)43-28(49)21-3-5-23(6-4-21)47(31(52)33(34,35)36)18-22-17-40-27-26(42-22)29(50)45-32(37)44-27/h3-6,17,20,24H,7-16,18-19H2,1-2H3,(H,39,48)(H,43,49)(H3,37,40,44,45,50).

What are the key properties of 2-methylpropyl 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-5-oxopentanoate?

2-methylpropyl 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-5-oxopentanoate has a molecular weight of 793.76 g/mol, XLogP of 1.94, 23 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-5-oxopentanoate is sourced from PubChem (CID 170121622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).