2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[4-[5-[2-[(2-fluoro-5-nitrobenzoyl)amino]ethylamino]-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]oxyethylamino]-5-oxopentanoic acid

C41H52FN11O11 — CID 143734496

About 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[4-[5-[2-[(2-fluoro-5-nitrobenzoyl)amino]ethylamino]-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]oxyethylamino]-5-oxopentanoic acid

2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[4-[5-[2-[(2-fluoro-5-nitrobenzoyl)amino]ethylamino]-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]oxyethylamino]-5-oxopentanoic acid (PubChem CID 143734496) has the molecular formula C41H52FN11O11 and a molecular weight of 893.93 g/mol. Its IUPAC name is 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[4-[5-[2-[(2-fluoro-5-nitrobenzoyl)amino]ethylamino]-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]oxyethylamino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[4-[5-[2-[(2-fluoro-5-nitrobenzoyl)amino]ethylamino]-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]oxyethylamino]-5-oxopentanoic acid
• PubChem CID: 143734496
• Molecular Formula: C41H52FN11O11
• Molecular Weight: 893.93 g/mol
• Exact Mass: 893.38
• IUPAC Name: 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[4-[5-[2-[(2-fluoro-5-nitrobenzoyl)amino]ethylamino]-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]oxyethylamino]-5-oxopentanoic acid
• SMILES: CC(C)(CCOC(C)(C)CCC(=O)NCCNC(=O)c1cc([N+](=O)[O-])ccc1F)OCCNC(=O)CCC(NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O
• InChI: InChI=1S/C41H52FN11O11/c1-40(2,14-13-32(55)44-16-17-46-36(57)28-21-27(53(61)62)9-10-29(28)42)63-19-15-41(3,4)64-20-18-45-31(54)12-11-30(38(59)60)50-35(56)24-5-7-25(8-6-24)47-22-26-23-48-34-33(49-26)37(58)52-39(43)51-34/h5-10,21,23,30,47H,11-20,22H2,1-4H3,(H,44,55)(H,45,54)(H,46,57)(H,50,56)(H,59,60)(H3,43,48,51,52,58)
• InChIKey: VVFUBPQNXVOQMH-UHFFFAOYSA-N
• XLogP: 2.34
• TPSA: 324.88 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 25
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	893.93
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[4-[5-[2-[(2-fluoro-5-nitrobenzoyl)amino]ethylamino]-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]oxyethylamino]-5-oxopentanoic acid?

The IUPAC name of 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[4-[5-[2-[(2-fluoro-5-nitrobenzoyl)amino]ethylamino]-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]oxyethylamino]-5-oxopentanoic acid (CID 143734496) is 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[4-[5-[2-[(2-fluoro-5-nitrobenzoyl)amino]ethylamino]-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]oxyethylamino]-5-oxopentanoic acid.

What is the SMILES notation for 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[4-[5-[2-[(2-fluoro-5-nitrobenzoyl)amino]ethylamino]-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]oxyethylamino]-5-oxopentanoic acid?

The canonical SMILES for 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[4-[5-[2-[(2-fluoro-5-nitrobenzoyl)amino]ethylamino]-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]oxyethylamino]-5-oxopentanoic acid is CC(C)(CCOC(C)(C)CCC(=O)NCCNC(=O)c1cc([N+](=O)[O-])ccc1F)OCCNC(=O)CCC(NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O.

What is the InChIKey of 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[4-[5-[2-[(2-fluoro-5-nitrobenzoyl)amino]ethylamino]-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]oxyethylamino]-5-oxopentanoic acid?

The InChIKey is VVFUBPQNXVOQMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H52FN11O11/c1-40(2,14-13-32(55)44-16-17-46-36(57)28-21-27(53(61)62)9-10-29(28)42)63-19-15-41(3,4)64-20-18-45-31(54)12-11-30(38(59)60)50-35(56)24-5-7-25(8-6-24)47-22-26-23-48-34-33(49-26)37(58)52-39(43)51-34/h5-10,21,23,30,47H,11-20,22H2,1-4H3,(H,44,55)(H,45,54)(H,46,57)(H,50,56)(H,59,60)(H3,43,48,51,52,58).

What are the key properties of 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[4-[5-[2-[(2-fluoro-5-nitrobenzoyl)amino]ethylamino]-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]oxyethylamino]-5-oxopentanoic acid?

2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[4-[5-[2-[(2-fluoro-5-nitrobenzoyl)amino]ethylamino]-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]oxyethylamino]-5-oxopentanoic acid has a molecular weight of 893.93 g/mol, XLogP of 2.34, 25 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[4-[5-[2-[(2-fluoro-5-nitrobenzoyl)amino]ethylamino]-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]oxyethylamino]-5-oxopentanoic acid is sourced from PubChem (CID 143734496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).