5-[[1-[4-[1-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-2-methylpropan-2-yl]oxycarbonyloxy-2-methylbutan-2-yl]oxy-2-methylpropan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylideneamino]benzoyl]amino]-5-oxopentanoic acid

C47H58N12O9 — CID 155471680

About 5-[[1-[4-[1-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-2-methylpropan-2-yl]oxycarbonyloxy-2-methylbutan-2-yl]oxy-2-methylpropan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylideneamino]benzoyl]amino]-5-oxopentanoic acid

5-[[1-[4-[1-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-2-methylpropan-2-yl]oxycarbonyloxy-2-methylbutan-2-yl]oxy-2-methylpropan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylideneamino]benzoyl]amino]-5-oxopentanoic acid (PubChem CID 155471680) has the molecular formula C47H58N12O9 and a molecular weight of 935.06 g/mol. Its IUPAC name is 5-[[1-[4-[1-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-2-methylpropan-2-yl]oxycarbonyloxy-2-methylbutan-2-yl]oxy-2-methylpropan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylideneamino]benzoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[1-[4-[1-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-2-methylpropan-2-yl]oxycarbonyloxy-2-methylbutan-2-yl]oxy-2-methylpropan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylideneamino]benzoyl]amino]-5-oxopentanoic acid
• PubChem CID: 155471680
• Molecular Formula: C47H58N12O9
• Molecular Weight: 935.06 g/mol
• Exact Mass: 934.44
• IUPAC Name: 5-[[1-[4-[1-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-2-methylpropan-2-yl]oxycarbonyloxy-2-methylbutan-2-yl]oxy-2-methylpropan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylideneamino]benzoyl]amino]-5-oxopentanoic acid
• SMILES: CCCCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)OC(=O)OCCC(C)(C)OCC(C)(C)NC(=O)CCC(NC(=O)c1ccc(/N=C/c2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O
• InChI: InChI=1S/C47H58N12O9/c1-8-9-14-33-55-35-37(30-12-10-11-13-31(30)53-38(35)48)59(33)25-47(6,7)68-44(65)66-22-21-46(4,5)67-26-45(2,3)58-34(60)20-19-32(42(63)64)54-40(61)27-15-17-28(18-16-27)50-23-29-24-51-39-36(52-29)41(62)57-43(49)56-39/h10-13,15-18,23-24,32H,8-9,14,19-22,25-26H2,1-7H3,(H2,48,53)(H,54,61)(H,58,60)(H,63,64)(H3,49,51,56,57,62)/b50-23+
• InChIKey: ANDXBFAGYGHDHI-QGOMTROZSA-N
• XLogP: 5.54
• TPSA: 306.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 21
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	935.06
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[4-[1-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-2-methylpropan-2-yl]oxycarbonyloxy-2-methylbutan-2-yl]oxy-2-methylpropan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylideneamino]benzoyl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-[[1-[4-[1-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-2-methylpropan-2-yl]oxycarbonyloxy-2-methylbutan-2-yl]oxy-2-methylpropan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylideneamino]benzoyl]amino]-5-oxopentanoic acid (CID 155471680) is 5-[[1-[4-[1-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-2-methylpropan-2-yl]oxycarbonyloxy-2-methylbutan-2-yl]oxy-2-methylpropan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylideneamino]benzoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 5-[[1-[4-[1-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-2-methylpropan-2-yl]oxycarbonyloxy-2-methylbutan-2-yl]oxy-2-methylpropan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylideneamino]benzoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for 5-[[1-[4-[1-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-2-methylpropan-2-yl]oxycarbonyloxy-2-methylbutan-2-yl]oxy-2-methylpropan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylideneamino]benzoyl]amino]-5-oxopentanoic acid is CCCCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)OC(=O)OCCC(C)(C)OCC(C)(C)NC(=O)CCC(NC(=O)c1ccc(/N=C/c2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O.

What is the InChIKey of 5-[[1-[4-[1-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-2-methylpropan-2-yl]oxycarbonyloxy-2-methylbutan-2-yl]oxy-2-methylpropan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylideneamino]benzoyl]amino]-5-oxopentanoic acid?

The InChIKey is ANDXBFAGYGHDHI-QGOMTROZSA-N. The full InChI is InChI=1S/C47H58N12O9/c1-8-9-14-33-55-35-37(30-12-10-11-13-31(30)53-38(35)48)59(33)25-47(6,7)68-44(65)66-22-21-46(4,5)67-26-45(2,3)58-34(60)20-19-32(42(63)64)54-40(61)27-15-17-28(18-16-27)50-23-29-24-51-39-36(52-29)41(62)57-43(49)56-39/h10-13,15-18,23-24,32H,8-9,14,19-22,25-26H2,1-7H3,(H2,48,53)(H,54,61)(H,58,60)(H,63,64)(H3,49,51,56,57,62)/b50-23+.

What are the key properties of 5-[[1-[4-[1-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-2-methylpropan-2-yl]oxycarbonyloxy-2-methylbutan-2-yl]oxy-2-methylpropan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylideneamino]benzoyl]amino]-5-oxopentanoic acid?

5-[[1-[4-[1-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-2-methylpropan-2-yl]oxycarbonyloxy-2-methylbutan-2-yl]oxy-2-methylpropan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylideneamino]benzoyl]amino]-5-oxopentanoic acid has a molecular weight of 935.06 g/mol, XLogP of 5.54, 21 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-[4-[1-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-2-methylpropan-2-yl]oxycarbonyloxy-2-methylbutan-2-yl]oxy-2-methylpropan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylideneamino]benzoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 155471680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).