(4-methoxyphenyl)methyl 4-[[7-[(6-(18F)fluoropyridine-3-carbonyl)amino]-2-oxoheptan-3-yl]carbamoylamino]-5-oxohexanoate

C28H35FN4O7 — CID 158044058

About (4-methoxyphenyl)methyl 4-[[7-[(6-(18F)fluoropyridine-3-carbonyl)amino]-2-oxoheptan-3-yl]carbamoylamino]-5-oxohexanoate

(4-methoxyphenyl)methyl 4-[[7-[(6-(18F)fluoropyridine-3-carbonyl)amino]-2-oxoheptan-3-yl]carbamoylamino]-5-oxohexanoate (PubChem CID 158044058) has the molecular formula C28H35FN4O7 and a molecular weight of 557.61 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl 4-[[7-[(6-(18F)fluoropyridine-3-carbonyl)amino]-2-oxoheptan-3-yl]carbamoylamino]-5-oxohexanoate.

Molecular Properties

• Compound Name: (4-methoxyphenyl)methyl 4-[[7-[(6-(18F)fluoropyridine-3-carbonyl)amino]-2-oxoheptan-3-yl]carbamoylamino]-5-oxohexanoate
• PubChem CID: 158044058
• Molecular Formula: C28H35FN4O7
• Molecular Weight: 557.61 g/mol
• Exact Mass: 557.25
• IUPAC Name: (4-methoxyphenyl)methyl 4-[[7-[(6-(18F)fluoropyridine-3-carbonyl)amino]-2-oxoheptan-3-yl]carbamoylamino]-5-oxohexanoate
• SMILES: COc1ccc(COC(=O)CCC(NC(=O)NC(CCCCNC(=O)c2ccc([18F])nc2)C(C)=O)C(C)=O)cc1
• InChI: InChI=1S/C28H35FN4O7/c1-18(34)23(6-4-5-15-30-27(37)21-9-13-25(29)31-16-21)32-28(38)33-24(19(2)35)12-14-26(36)40-17-20-7-10-22(39-3)11-8-20/h7-11,13,16,23-24H,4-6,12,14-15,17H2,1-3H3,(H,30,37)(H2,32,33,38)/i29-1
• InChIKey: FIRQVQFTQJBLDD-GBHUPVCCSA-N
• XLogP: 2.87
• TPSA: 152.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.61
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl 4-[[7-[(6-(18F)fluoropyridine-3-carbonyl)amino]-2-oxoheptan-3-yl]carbamoylamino]-5-oxohexanoate?

The IUPAC name of (4-methoxyphenyl)methyl 4-[[7-[(6-(18F)fluoropyridine-3-carbonyl)amino]-2-oxoheptan-3-yl]carbamoylamino]-5-oxohexanoate (CID 158044058) is (4-methoxyphenyl)methyl 4-[[7-[(6-(18F)fluoropyridine-3-carbonyl)amino]-2-oxoheptan-3-yl]carbamoylamino]-5-oxohexanoate.

What is the SMILES notation for (4-methoxyphenyl)methyl 4-[[7-[(6-(18F)fluoropyridine-3-carbonyl)amino]-2-oxoheptan-3-yl]carbamoylamino]-5-oxohexanoate?

The canonical SMILES for (4-methoxyphenyl)methyl 4-[[7-[(6-(18F)fluoropyridine-3-carbonyl)amino]-2-oxoheptan-3-yl]carbamoylamino]-5-oxohexanoate is COc1ccc(COC(=O)CCC(NC(=O)NC(CCCCNC(=O)c2ccc([18F])nc2)C(C)=O)C(C)=O)cc1.

What is the InChIKey of (4-methoxyphenyl)methyl 4-[[7-[(6-(18F)fluoropyridine-3-carbonyl)amino]-2-oxoheptan-3-yl]carbamoylamino]-5-oxohexanoate?

The InChIKey is FIRQVQFTQJBLDD-GBHUPVCCSA-N. The full InChI is InChI=1S/C28H35FN4O7/c1-18(34)23(6-4-5-15-30-27(37)21-9-13-25(29)31-16-21)32-28(38)33-24(19(2)35)12-14-26(36)40-17-20-7-10-22(39-3)11-8-20/h7-11,13,16,23-24H,4-6,12,14-15,17H2,1-3H3,(H,30,37)(H2,32,33,38)/i29-1.

What are the key properties of (4-methoxyphenyl)methyl 4-[[7-[(6-(18F)fluoropyridine-3-carbonyl)amino]-2-oxoheptan-3-yl]carbamoylamino]-5-oxohexanoate?

(4-methoxyphenyl)methyl 4-[[7-[(6-(18F)fluoropyridine-3-carbonyl)amino]-2-oxoheptan-3-yl]carbamoylamino]-5-oxohexanoate has a molecular weight of 557.61 g/mol, XLogP of 2.87, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxyphenyl)methyl 4-[[7-[(6-(18F)fluoropyridine-3-carbonyl)amino]-2-oxoheptan-3-yl]carbamoylamino]-5-oxohexanoate is sourced from PubChem (CID 158044058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).